MAGIC NUMBERS IN ALKALI CATION WATER CLUSTERS: INFARED SPECTROSCOPY OF Li + (H 2 O) n and Na + (H 2...
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MAGIC NUMBERS IN ALKALI CATION WATER CLUSTERS: INFARED SPECTROSCOPY OF Li + (H 2 O) n and Na + (H 2 O) n Jason D. Rodriguez , Matthew L. Ackerman, Dorothy J. Miller, James M. Lisy The University of Illinois-Urbana Champaign
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Transcript of MAGIC NUMBERS IN ALKALI CATION WATER CLUSTERS: INFARED SPECTROSCOPY OF Li + (H 2 O) n and Na + (H 2...
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MAGIC NUMBERS IN ALKALI CATION WATER CLUSTERS: INFARED SPECTROSCOPY OF Li+(H2O)n and Na+(H2O)nJason D. Rodriguez, Matthew L. Ackerman, Dorothy J. Miller, James M. Lisy
The University of Illinois-Urbana Champaign
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Magic Numbers in Protonated WaterChang et al. J. Chem. Phys. 122, 074315 (2005)
Johnson et al. Science 304, 1137 2004.
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Magic Numbers in Alkali Metal IonsHartke and Schulz used MD to probe the structure of alkali cation micro hydration structures for M+(H2O)n (M=Na,K,Cs) to attempt to study magic numbersPossible explanation: Magic numbers due to low-energy cage structures that contain only three-coordinated DDA or DAA water molecules
DAADA
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Cluster GenerationLithium and sodium ions collide with fully expanded neutral clustersGenerates an ensemble of unstable clusters with high initial internal energies Clusters Then Stabilize by Evaporative Cooling.
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Apparatus
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Mass Spectrum of Li+(H2O)nNo Prominent Magic Numbers!!Recall Protonated Water MS.Figure: Chang et al. J. Chem. Phys. 122, 074315 (2005)
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87.890625
161.132812
156.25
185.546875
185.546875
244.140625
288.085938
234.375
458.984375
1103.515625
1079.101562
1049.804688
2602.539062
11621.09375
12480.46875
16064.453125
17192.382812
36738.28125
34038.085938
40966.796875
n = 21
Mass (amu)
Beam Intensity (cps)
102604b
TRIPLE QUADRUPOLE MASS SPECTRUM10/26/04
Li+(H2O)n
d:\TQData\10 Oct\26\102604b.ms
Scaned on Q1 with Q3 integrating at 50.0
Quadrupole Setup
Q1Q2Q3
Delta M0
DeltaRes-10-10
DC Reverse00
Pole Bias000
MCS Parameters
Dwell Time (us/channel)2
Number of Channels512
Integration Steps200
MASS (amu)SIGNAL (cps)RESOLUTION
5000
50.500.002273
5100.004545
51.500.006818
5200.009091
52.500.011364
5319.531250.013636
53.500.015909
544.8828120.018182
54.5136.718750.020455
55644.531250.022727
55.5888.6718750.025
5614.6484380.027273
56.5112.3046880.029545
57371.093750.031818
57.5439.4531250.034091
58141.6015620.036364
58.51191.406250.038636
594931.6406250.040909
59.57626.9531250.043182
602416.9921880.045455
60.57163.0859380.047727
6118857.4218750.05
61.526694.3359380.052273
62249.0234380.054545
62.5117.18750.056818
63219.7265620.059091
63.5151.3671880.061364
6448.8281250.063636
64.563.4765620.065909
65156.250.068182
65.5224.6093750.070455
664.8828120.072727
66.500.075
6700.077273
67.519.531250.079545
6800.081818
68.59.7656250.084091
699.7656250.086364
69.514.6484380.088636
704.8828120.090909
70.54.8828120.093182
7114.6484380.095455
71.529.2968750.097727
7248.8281250.1
72.5332.031250.102273
731201.1718750.104545
73.51381.8359380.106818
74107.4218750.109091
74.5463.8671880.111364
751030.2734380.113636
75.51542.968750.115909
76737.3046880.118182
76.55166.0156250.120455
7715722.656250.122727
77.519238.281250.125
785361.3281250.127273
78.516625.9765620.129545
7945517.5781250.131818
79.543041.9921880.134091
801396.4843750.136364
80.51040.0390620.138636
81703.1250.140909
81.5708.0078120.143182
8219.531250.145455
82.578.1250.147727
83107.4218750.15
83.5185.5468750.152273
844.8828120.154545
84.514.6484380.156818
8529.2968750.159091
85.514.6484380.161364
8600.163636
86.54.8828120.165909
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87.524.4140620.170455
884.8828120.172727
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89.529.2968750.179545
9043.9453120.181818
90.5332.031250.184091
911450.1953120.186364
91.51508.7890620.188636
92180.6640620.190909
92.5849.6093750.193182
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93.52553.7109380.197727
941411.1328120.2
94.58891.6015620.202273
9534340.8203120.204545
95.535522.4609380.206818
968916.0156250.209091
96.518417.968750.211364
9764208.9843750.213636
97.577871.093750.215909
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10043.9453120.227273
100.563.4765620.229545
101302.7343750.231818
101.5405.2734380.234091
10248.8281250.236364
102.529.2968750.238636
10300.240909
103.500.243182
10400.245455
104.500.247727
10529.2968750.25
105.514.6484380.252273
10600.254545
106.54.8828120.256818
10719.531250.259091
107.59.7656250.261364
10897.656250.263636
108.5224.6093750.265909
1091718.750.268182
109.52138.6718750.270455
110288.0859380.272727
110.5839.843750.275
1113334.9609380.277273
111.54282.2265620.279545
1122172.8515620.281818
112.57836.9140620.284091
11349521.4843750.286364
113.561679.68750.288636
11413969.7265620.290909
114.522182.6171880.293182
11597338.8671880.295455
115.51431250.297727
1167670.8984380.3
116.51337.8906250.302273
1171650.3906250.304545
117.52324.218750.306818
118190.4296880.309091
118.583.0078120.311364
119493.1640620.313636
119.5830.0781250.315909
12083.0078120.318182
120.563.4765620.320455
1219.7656250.322727
121.59.7656250.325
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122.54.8828120.329545
1239.7656250.331818
123.539.06250.334091
1244.8828120.336364
124.59.7656250.338636
12539.06250.340909
125.553.7109380.343182
12673.2421880.345455
126.5141.6015620.347727
1271733.3984380.35
127.52983.3984380.352273
128634.7656250.354545
128.5673.8281250.356818
1295332.031250.359091
129.58061.5234380.361364
1302661.1328120.363636
130.56000.9765620.365909
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131.598950.1953120.370455
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133.5172875.9765620.379545
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134.51826.1718750.384091
1352661.1328120.386364
135.53164.06250.388636
136869.1406250.390909
136.5175.781250.393182
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137.51005.8593750.397727
138502.9296880.4
138.592.7734380.402273
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139.519.531250.406818
14014.6484380.409091
140.59.7656250.411364
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143.548.8281250.425
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144.597.656250.429545
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145.52231.4453120.434091
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149.589702.1484380.452273
15059013.6718750.454545
150.517319.3359380.456818
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153.52724.6093750.470455
1542460.93750.472727
154.5112.3046880.475
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155.5742.18750.479545
156864.2578120.481818
156.583.0078120.484091
157112.3046880.486364
157.539.06250.488636
1589.7656250.490909
158.500.493182
15934.1796880.495455
159.553.7109380.497727
16029.2968750.5
160.524.4140620.502273
16158.593750.504545
161.563.4765620.506818
16263.4765620.509091
162.5151.3671880.511364
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165.58735.3515620.525
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166.58320.31250.529545
16789213.8671880.531818
167.590400.3906250.534091
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168.529775.3906250.538636
169174365.2343750.540909
169.5160297.8515620.543182
170126142.5781250.545455
170.52939.4531250.547727
1715136.718750.55
171.53735.3515620.552273
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172.5263.6718750.556818
1731040.0390620.559091
173.5893.5546880.561364
174634.7656250.563636
174.587.8906250.565909
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175.529.2968750.570455
17624.4140620.572727
176.534.1796880.575
177107.4218750.577273
177.583.0078120.579545
17853.7109380.581818
178.519.531250.584091
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179.5151.3671880.588636
18043.9453120.590909
180.5415.0390620.593182
1812304.68750.595455
181.51953.1250.597727
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183.59531.250.606818
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185.5102055.6640620.615909
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187.5155937.50.625
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190.5517.5781250.638636
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192.558.593750.647727
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193.534.1796880.652273
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198190.4296880.672727
198.51093.750.675
1992290.0390620.677273
199.51923.8281250.679545
2002080.0781250.681818
200.55512.6953120.684091
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201.510996.093750.688636
20211650.3906250.690909
202.569536.1328120.693182
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203.5117553.7109380.697727
20498164.06250.7
204.5116635.7421880.702273
205216865.2343750.704545
205.5155664.06250.706818
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210.5161.1328120.729545
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211.553.7109380.734091
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214.568.3593750.747727
215170.8984380.75
215.5136.718750.752273
216234.3750.754545
216.51333.0078120.756818
2172524.4140620.759091
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2182309.5703120.763636
218.57119.1406250.765909
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219.512070.31250.770455
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220.581113.281250.775
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221.5111816.406250.779545
222104296.8750.781818
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227.51323.2421880.806818
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228.5141.6015620.811364
229131.8359380.813636
229.553.7109380.815909
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230.568.3593750.820455
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243.55249.0234380.879545
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244.51567.3828120.884091
2452036.1328120.886364
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248.5112.3046880.902273
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249.5131.8359380.906818
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250.5161.1328120.911364
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258.5182797.8515620.947727
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261.55600.5859380.961364
2625234.3750.963636
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292123022.4609381.1
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293.5215830.0781251.106818
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302.5185.5468751.147727
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304.5234.3751.156818
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305.51123.0468751.161364
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60040966.7968752.5
-
Li+(H2O)n Free-OH IR SpectraDAADA
19-23 spectra
16.164913292121.059087485326.204871773331.193607640436.09374867910.09753464.15684910.9851196
16.15215009521.087443973826.182870911331.230584313336.14152006740.08999814.064299811.0240927
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16.221887689621.058430100526.157865682731.182364567836.15911435360.1894924.0090476711.118898
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20.104021179323.12216018128.669414321834.441756018639.21721495556.8784912.8056214.37926
20.397461097623.893469649428.85714280334.590666077139.50376364027.8775812.725414.34584
20.465363440624.404423329929.506360963134.971639418439.96092185918.8660711.4672814.71097
20.492842463624.806901292129.816782541934.977234811839.7636744999.593629.4486615.29568
20.539146400124.886975311330.027654560635.632880497940.22305836259.751387.7339916.13806
20.463024580825.370807170630.426289530236.195642064640.29155469219.045696.6507216.93077
20.04941356825.303988157230.763395007436.145684790740.62250878077.947786.0119617.51232
19.344095841925.05583718931.37532492936.435215930740.45499501016.692155.4088318.07122
18.336700549825.484210459430.851953134735.9867458940.97184996955.453515.2710717.86009
17.914276023725.724655973130.802478249236.09155605640.79529825934.394615.0853817.51054
17.546846915426.357491921531.044093849836.288505362440.10032796523.133284.9231916.72661
17.146525660226.723302144331.07430823536.253789154139.16392990122.288024.74045915.97436
17.01714458327.602367108131.019027640736.267090420638.1381929371.572874.74990214.91111
16.802680019628.373053344929.76217874535.737606227137.72868095751.323344.85615513.71901
16.848089969928.509675649728.732788399835.496946558937.5566897231.155954.96547612.80207
16.791348824428.610111785428.086331677734.183779045437.35752683051.217244.93163312.29376
16.888977655628.950696477927.637670008733.51196008837.14398320841.309855.1579912.15224
16.981883192228.433368819427.274495776732.957350129936.94321635521.196645.1903111.962594
16.766471475828.626379281827.04336628432.754930915837.12078962770.9728554.90165611.762687
16.373988137927.689527184527.001142954532.47748085737.27899399830.6317754.62710811.444349
16.830488093426.035615506427.024558588232.340131335836.87044038590.5148424.27386711.354531
24.791073013527.065027333332.27075403237.50059743820.4008784.26883511.338039
23.734855967127.149687505232.374747489637.29615567290.4330084.29706811.303067
23.251403932927.25549851232.514909263137.40269045170.4069614.36774111.422678
22.825000265327.488160526232.78745579230.4395894.50736411.406095
22.354477518927.384243086132.94548382840.3947734.50378711.496339
22.23069345180.43076211.570191
22.38384879870.42681611.617966
22.23887478130.43929311.634392
22.2345786250.51652211.663749
22.3436454450.56548511.664965
22.516608455711.708621
22.446583698411.484093
22.46092095811.688519
22.5593099911.594955
22.592392602611.822371
n = 19
n = 21
n = 20
n =23
n = 22
n=18
n=16
n=17
Frequency (cm-1)
IRPD Cross Section (1019 cm2)
data
19162021212622312336161741811
3780.69469016.16491329213789.18301021.05908748533785.3726026.20487177333788.545031.19360764043780.92589036.09374867913790.4492200.09753463.80E+031.57E-204.16E+003.79E+03-1.49E-211.10E+01
3778.7181672598016.1521500953788.2735231884021.08744397383783.8429342792026.18287091133787.09753031.23058431333779.3590408605036.14152006743787.390401155800.08999813800.003251866.43E-214.06E+003786.6909804672.41E-211.10E+01
3776.7468774541016.2209261363787.324787007021.06877471433782.3019450897026.13928159263785.65006031.19659923573777.7735612437036.16191969393784.409908098400.09876243795.38294487995.61E-214.06E+003784.29045362.54E-211.10E+01
3774.7809382055016.19787187283786.3377078363021.09056195033780.7500043907026.13129422953784.20259031.28601836163776.1702428524036.156061083781.505856040500.08291383790.9316202197-2.83E-213.97E+003781.9309969973.82E-211.10E+01
3772.8204671365016.16646682023785.3131920563021.07217410073779.1874841416026.17702484113782.75512031.20099229813774.5498773893036.17877818613778.67636019500.07526293786.64466903943.61E-214.04E+003779.61172825592.95E-211.10E+01
3770.8655818697016.15428452653784.2521460475021.10180751373777.6147563015026.17377535633781.30765031.25216222833772.9132565572036.18681168293775.919535774600.05842763782.51748249882.55E-214.03E+003777.33176497486.86E-211.11E+01
3768.9164000277016.17960413423783.1554761901021.06100770533776.0321928299026.15963232963779.86018031.26156642053771.2611720589036.16824718513773.233497992200.07525683778.54545175783.26E-214.03E+003775.09022475161.23E-201.11E+01
3766.9730392329016.21071633663782.0240888643021.08988166643774.4401656858026.20944821253778.41271031.26826545243769.5944155971036.14681589523770.616362060400.1159013774.72396797665.46E-224.01E+003772.88622518438.23E-211.11E+01
3765.0356171079016.17260416633780.8588904506021.01432504573772.8390468287026.18267353833776.96524031.29270484393767.9137788745036.11682893333768.066243192100.05743023771.04842231495.58E-214.06E+003770.7188838716.84E-211.11E+01
3763.1042512754016.15976663853779.660787329021.0219913993771.2292082178026.1490660413775.51777031.25729224223766.2200535939036.18000555873765.581256600.08685623767.5142059327-9.15E-223.99E+003768.58731840957.56E-211.11E+01
3761.1790593577016.21718552123778.43068588021.06071784653769.6110218123026.21424590113774.0703031.22329656633764.514031458036.15646064993763.15951749700.08127953764.11670999-6.69E-213.93E+003766.4906463981.46E-201.11E+01
3759.2601589775016.21819179243777.1694924838021.03457196593767.9848595716026.20863946463772.62283031.12829624943762.7965041696036.14344826813760.799141095800.1872523760.8513256467-4.25E-213.96E+003764.42798543431.74E-201.12E+01
3757.3476677573016.22188768963775.8781135206021.05843010053766.3510934548026.15786568273771.17536031.18236456783761.0682634314036.15911435363758.498242609200.1894923.76E+039.05E-224.01E+003.76E+031.19E-201.11E+01
3755.4417033197016.15585027093774.5574553709021.08841395063764.7100954214026.18956649523769.72789031.16101764963759.3301009462036.16435436253756.2549372500.1574253754.6984563981.31E-204.13E+003760.40116704264.64E-211.10E+01
3753.5423832871016.14383499323773.2084244147021.04193318233763.0622374306026.18896380073768.28042031.23188018763757.5828084168036.09674973753754.06734023100.1232323751.80175381261.16E-214.01E+003758.43524481054.90E-211.10E+01
3751.6498252822016.22186123933771.8319270325021.05709653633761.4078914415026.21572892783766.83295031.20511226193755.8271775458036.08373906233751.933566764900.199173749.01872746621.33E-204.13E+003756.4998040182-2.26E-211.10E+01
3749.7641469275016.22942011333770.4288696045021.06163160293759.7474294136026.20697471073765.38548031.20120398033754.064000036036.23448905483749.851732064500.2948433746.3447685192.27E-204.23E+003754.59396226384.56E-211.10E+01
3747.8854658456016.22351965093769.0001585109021.05242858443758.081223306026.26781705343763.93801031.18179317843752.2940675902036.28981345513747.819951342700.3262783743.77526813092.77E-204.28E+003752.7168371452-3.45E-211.10E+01
3746.0138996589016.24574487173767.5467001322021.09239634733756.4096450781026.19584900093762.49054031.20390821513750.5181719111036.08609118643745.836339812100.2955873741.30561746174.21E-204.42E+003750.86754626031.19E-201.11E+01
3743.9428693657016.18317053563766.0694008484021.04966360883754.5464877069026.2295267333761.04307031.25622214823748.7371047014036.19269582253743.686529305700.2791413738.67306322692.47E-204.25E+003748.84435045341.20E-201.11E+01
3741.8809294547016.33072658853764.56916704021.14646947543752.6776675296026.23002393973759.5956031.31814960593746.951657664036.21087468133741.591274596800.270923736.15176818415.92E-204.59E+003746.85321808482.89E-201.13E+01
3739.8282412736016.42110086233763.0469050872021.03740763663750.8036947783026.25560836653758.14813031.24572699723744.963653718036.24478114133739.547990243600.3071373733.73541019335.55E-204.55E+003744.89293872672.93E-201.13E+01
3737.7849661702016.41913963263761.5035213702021.05680326123748.9250796852026.12608235163756.70066031.30628799873742.972306036.0838511593737.554090803900.410613731.41766711458.57E-204.86E+003742.96230195092.97E-201.13E+01
3735.7512654925016.60904038853759.9399222695021.08785615343747.0423324826026.2679116163755.25319031.26854303533740.978700522036.29570630183735.606990835900.6083663729.19221680778.74E-204.87E+003741.06009732952.59E-201.13E+01
3733.7273005881016.89012142073758.3570141651021.09588869233745.1559634026026.21810833213753.0473768407031.28164567933738.983923296036.2905319893733.704104897500.7399243727.05273713291.13E-195.13E+003739.18511443462.89E-201.13E+01
3731.7132328048017.34779871533756.7557034375021.14320435513743.2664826774026.35602330683750.4383385022031.36927270963736.989060334036.30820856433731.842847546600.9881633724.99290595011.38E-195.38E+003737.3361428383.35E-201.13E+01
3729.7092234906017.56990350793755.1368964669021.19189662833741.3744005393026.39863207593747.9039840622031.38671903333734.995197648036.56481989993730.020633341401.133233723.00640111931.61E-195.61E+003735.51197211195.07E-201.15E+01
3727.715433993018.13596547723753.3188041805021.17561131623739.4802272204026.35782963213745.441591891031.3404724363733.00342125036.93884920863728.234876839701.39853721.08690050051.68E-195.68E+003733.71139182816.02E-201.16E+01
3725.7320256601018.61506523751.4814739021021.04463299083737.584472953026.42105001473743.048440359031.44312697153731.014817152037.02151091673726.482992599701.637313719.22808195371.73E-195.73E+003731.93319155877.63E-201.18E+01
3723.7591598395018.86322883013749.6261489517021.1866194273735.6876479692026.4457306723740.467281031.5525022753729.030471366037.1850994523724.762395179302.502863717.42362333892.66E-196.66E+003730.17616087589.91E-201.20E+01
3721.796997879018.22678574863747.7540726493021.31845129563733.7902625012026.25235142983737.964510501031.59020745013727.051469904037.00731509573723.070499136403.427273715.66720251613.75E-197.75E+003728.43908935121.12E-191.21E+01
3719.8457011265018.43935643553745.8664883149021.19958505953731.8928267813026.48642138613735.536395488031.49535474563725.078898778037.15770143473721.404719029204.491543713.95249734534.56E-198.56E+003726.72076655711.38E-191.24E+01
3717.9054309298018.52790789813743.9646392685021.39381472993729.9958510416026.69447064383733.179202587031.73789426233723.113844037.83569665963719.762469415505.195623712.27318568654.54E-198.54E+003725.01998206531.52E-191.25E+01
3715.9763486366018.58628793763742.0497688301021.18219932053728.0998455144026.79523413443730.889198424032.01906632393721.157391582037.71596504883718.141164853505.471783710.62294539974.49E-198.49E+003723.33552544791.98E-191.30E+01
3714.0586155948018.54044424733740.1231203197021.28851327723726.2053204318027.34708028783728.662649625032.42214930523719.210627536038.3197408763716.538219901105.342323708.99545434494.48E-198.48E+003721.6661862772.36E-191.34E+01
3712.1523931522018.74084625553738.1859370573021.26019647983724.312786026027.80393211223726.495822816032.72401905483717.274637874038.61410517213714.951049116205.017533707.38439038214.48E-198.48E+003720.01075412442.73E-191.37E+01
3710.2578426565018.82215563483736.2394623629021.46609064073722.4227525293028.01726807983724.384984623033.19068131083715.350508608038.65864492353713.37706705704.897793705.78343137134.54E-198.54E+003718.36801856232.84E-191.38E+01
3708.3751254556019.29129769813734.2849395565021.53001480573720.5357301738028.34144800953722.326401672033.53138875023713.43932575038.86699487463711.813688281304.871943704.18625517255.78E-199.78E+003716.73676916253.13E-191.41E+01
3706.5044028972019.5296109693732.3236119581021.88119421873718.6522291918028.73028158243720.316340589033.63387869393711.542175312038.80388779153710.258327347305.039453702.58653964577.12E-191.11E+013715.11579549713.07E-191.41E+01
3704.6458363292019.67324381973730.3567228877022.20319470843716.7727598154028.61221614923718.351068034.60121453083709.660143306038.60743490413708.708398812905.41623700.97796265098.12E-191.21E+013713.50388713823.35E-191.44E+01
3702.7995870994019.93781066723728.3855156653022.45726009923714.8978322769028.51198861373716.426850531034.51686950223707.794315744038.80097100263707.16131723606.168263699.35420204818.43E-191.24E+013711.89983365763.21E-191.42E+01
3700.9658165555020.10402117933726.4112336109023.1221601813713.0279568084028.66941432183714.539954808034.44175601863705.945778638039.21721495553705.614497174806.878493697.70893569738.81E-191.28E+013710.30242462753.38E-191.44E+01
3699.1446860454020.39746109763724.4351200445023.89346964943711.1636436421028.8571428033712.686647457034.59066607713704.115618039.50376364023704.065353187107.877583696.03584145858.73E-191.27E+013708.71044961973.35E-191.43E+01
3697.3363569168020.46536344063722.4584182861024.40442332993709.3054030102029.50636096313710.863195104034.97163941843702.304919842039.96092185913702.511299831108.866073694.32859719177.47E-191.15E+013707.12269820633.71E-191.47E+01
3695.5409905176020.49284246363720.4823716557024.80690129213707.453745145029.81678254193709.065864375034.97723481183700.514770176039.7636744993700.949751664709.593623692.58088075695.45E-199.45E+003705.53795995944.30E-191.53E+01
3693.7587481956020.53914640013718.5082234733024.88697531133705.6091802787030.02765456063707.290921896035.63288049793698.746255014040.22305836253699.378123245809.751383690.78637001413.73E-197.73E+003703.95502445085.14E-191.61E+01
3691.9897912985020.46302458083716.5372170589025.37080717063703.7722186434030.42628953023705.534634293036.19564206463697.000460368040.29155469213697.793829132609.045693688.93874282332.65E-196.65E+003702.37268125275.93E-191.69E+01
3690.2342811742020.0494135683714.5705957325025.30398815723701.9433704713030.76339500743703.793268192036.14568479073695.27847225040.62250878073696.194283882907.947783687.03167704452.01E-196.01E+003700.78971993696.51E-191.75E+01
3688.4923791704019.34409584193712.6096028141025.0558371893700.1231459946031.3753249293702.063090219036.43521593073693.581376672040.45499501013694.576902054906.692153685.05885053771.41E-195.41E+003699.20493007557.07E-191.81E+01
3686.764246635018.33670054983710.6554816237025.48421045943698.3120554457030.85195313473700.340367035.986745893691.910259646040.97184996953692.939098206505.453513683.01394116291.27E-195.27E+003697.61710124066.86E-191.79E+01
3685.0500449157017.91427602373708.7094754813025.72465597313696.5106090565030.80247824923698.621365161036.0915560563690.266207184040.79529825933691.278286895604.394613680.89062678011.09E-195.09E+003696.0250230046.51E-191.75E+01
3683.3499353604017.54684691543706.7728277069026.35749192153694.7193170594031.04409384983696.902351328036.28850536243688.650305298040.10032796523689.591882680403.133283678.68258524939.23E-204.92E+003694.42748493795.73E-191.67E+01
3681.6640793169017.14652566023704.84667026.72330214433692.9386896865031.0743082353695.179592127036.25378915413687.06364039.16392990123687.877300118702.288023676.38349443057.40E-204.74E+003692.82327661414.97E-191.60E+01
3679.8262930437017.0171445833703.13337027.60236710813690.9929261795031.01902764073693.449354184036.26709042063685.507297302038.1381929373685.955627585801.572873673.74178712817.50E-204.75E+003691.04949866463.91E-191.49E+01
3678.0061635045016.80268001963701.42007028.37305334493689.0613633678029.7621787453691.707904125035.73760622713683.982363216037.72868095753683.993289645601.323343670.97384562948.56E-204.86E+003689.26457400592.72E-191.37E+01
3676.2039054532016.84808996993699.70677028.50967564973687.1446803705028.73278839983689.951508576035.49694655893682.3425088236037.5566897233681.986845074901.155953668.07125516629.65E-204.97E+003687.46689155821.80E-191.28E+01
3674.4197336438016.79134882443697.99347028.61011178543685.2435563067028.08633167773688.176434163034.18377904543680.7434184082037.35752683053679.932852650201.217243665.02560097029.32E-204.93E+003685.6548402421.29E-191.23E+01
3672.6538628301016.88897765563696.28017028.95069647793683.3586702954027.63767000873686.378947512033.5119600883679.1865374518037.14398320843677.827871148401.309853661.82846827281.16E-195.16E+003683.82680897761.15E-191.22E+01
3670.906507766016.98188319223694.56687028.43336881943681.4907014557027.27449577673684.555315249032.95735012993677.6733114363036.94321635523675.668459346201.196643658.47144230591.19E-195.19E+003681.98118668529.63E-201.20E+01
3669.1778832056016.76647147583692.85357028.62637928183679.6403289067027.0433662843682.701804032.75493091583676.2051858438037.12078962773673.451176020100.9728553654.94610830119.02E-204.90E+003680.11636228527.63E-201.18E+01
3667.4682039027016.37398813793691.14027027.68952718453677.8082317673027.00114295453680.814680391032.4774808573674.7836061561037.27899399833671.17257994700.6317753651.244051496.27E-204.63E+003678.2307246984.44E-201.14E+01
3665.7776846112016.83048809343689.42697026.03561550643675.9950891567027.02455858823678.890211048032.34013133583673.4100178554036.87044038593668.829229903500.5148423647.35685710432.74E-204.27E+003676.32266284393.55E-201.14E+01
3687.71367024.79107301353674.2015801939027.06502733333676.924662597032.2707540323672.0858664234037.50059743823666.417684666300.4008783643.27611037572.69E-204.27E+003674.39056564313.38E-201.13E+01
3686.00037023.73485596713672.428383998027.14968750523674.7106571493032.37474748963670.8125973423037.29615567293663.934503012100.4330083638.99339653582.97E-204.30E+003672.43282201623.03E-201.13E+01
3684.28707023.25140393293670.676179688027.2554985123672.4374594776032.51490926313669.591656094037.40269045173661.376243717700.4069613634.50030081623.68E-204.37E+003670.44782088324.23E-201.14E+01
3682.40244022.82500026533668.945646383027.48816052623670.100100461032.78745579233658.739465559600.4395893629.78840844885.07E-204.51E+003668.43395116484.06E-201.14E+01
3680.51781022.35447751893667.2374632021027.38424308613667.6936109789032.94548382843656.020727314700.3947733624.8493046655.04E-204.50E+003666.3896017814.96E-201.15E+01
3678.63318022.23069345183653.216587759600.4307623664.31316165235.70E-201.16E+01
3676.74855022.38384879873650.323605670900.4268163662.2030196996.18E-201.16E+01
3674.86392022.23887478133647.338339825500.4392933660.05756484156.34E-201.16E+01
3672.97929022.2345786253644.25734900.5165223657.8751866.64E-201.17E+01
3671.09466022.3436454453641.077191971100.5654853655.65427209496.65E-201.17E+01
3669.21003022.51660845573653.39321204667.09E-201.17E+01
3667.3254022.44658369843651.09039477534.84E-201.15E+01
3665.44077022.4609209583648.74420920146.89E-201.17E+01
3663.55614022.559309993646.35304424525.95E-201.16E+01
3661.67151022.59239260263643.91528882728.22E-201.18E+01
Sheet3
-
Li+(H2O)n Peak CentersDAADA
H+
3694.13715.53.457323.457323.278033.27803
3695.43716.53.617783.617783.480713.48071
3695.83716.61.139431.139430.751040.75104
36953718.24.830184.830183.980693.98069
3694.53716.94.262474.262473.83653.8365
Magic Number at n=21
Freq. 1
Freq.2
# of Waters
Frequency (cm-1)
H3O+(H2O)n Peak Centers
Li+
3700.13718.12.716092.716092.562932.56293
3698.53713.12.135662.135661.764881.76488
3698.53716.84.229064.229063.277543.27754
3697.43720.82.169332.169331.897591.89759
3697.53717.50.356180.356180.157910.15791
3698.23718.83.059163.059162.764732.76473
3698.53716.73.189163.189162.848382.84838
3693.83711.83.536753.536752.626882.62688
Freq. 1
Freq. 2
# of Waters
Frequency (cm-1)
Na+
3701.93714.42.765232.765232.425592.42559
3701.93712.82.891032.891032.268372.26837
3703.43716.21.253581.253581.084231.08423
3704.23718.93.303113.303113.107963.10796
3702.83719.31.584771.584771.4861.486
3700.93716.22.939722.939722.794312.79431
3701.7221.088991.08899
3701.53718.83.036543.036541.208811.20881
Magic Number at n=22
Freq. 1
Freq.2
# of Waters
Frequency (cm-1)
Na+(H2O)n Peak Centers
K+
3702.43719.72.740342.740342.393532.39353
3701.337170.968210.968212.228222.22822
37013.160423.16042
3702.81.184941.18494
3701.92.065732.06573
3703.31.767391.76739
3703.61.964341.96434
3702.72.177872.17787
Magic Number at n=20
Freq. 1
Freq. 2
# of Waters
Frequency (cm-1)
K+(H2O)n Peak Centers
Cs+
3702.43.288233.28823
3703.19.185769.18576
3700.25.548745.54874
369910.6524610.65246
3699.67.379797.37979
3698.10.326180.32618
3700.98.873758.87375
3702.22.100262.10026
Magic Number at n=20
Freq. 1
# of Waters
Frequency (cm-1)
Cs+(H2O)n Peak Centers
Summary
163700.13701.93702.43702.4163718.13714.416
173698.53701.93701.33703.1173713.13712.817
3694.13698.53703.437013700.23715.53716.83716.218
3695.43697.43704.23702.836993716.53720.83718.919
3695.83697.53702.83701.93699.63716.63717.53719.320
36953698.23700.93703.33698.13718.23718.83716.221
3694.53698.53701.73703.63700.93716.93716.7223719.7
233693.83701.53702.73702.2233711.83718.83717
H+ Freq. 1
Li+ Freq. 1
Na+ Freq. 1
K+ Freq. 1
Cs+ Freq. 1
H+ Freq. 2
Li+ Freq. 2
Na+ Freq. 2
K+ Freq. 2
# of Waters
Frequency (cm-1)
Peak Center Summary
Low Freq. Summary
3694.13700.13701.93702.43702.4
3695.43698.53701.93701.33703.1
3695.83698.53703.437013700.2
36953697.43704.23702.83699
3694.53697.53702.83701.93699.6
3698.23700.93703.33698.1
3698.53701.73703.63700.9
3693.83701.53702.73702.2
H+
Li+
Na+
K+
Cs+
# of Waters
Frequency (cm-1)
Low Frequency Peak Centers
Sheet1
H+LiNaKCs
# of watersFrequency 1Frequency 2Cal. ErrorFit Error 1Tot. Error 1Fit Error 2Tot. Error 2# of watersFrequency 1Frequency 2Cal. ErrorFit Error 1Tot. Error 1Fit Error 2Tot. Error 2# of watersFrequency 1Frequency 2Cal. ErrorFit Error 1Tot. Error 1Fit Error 2Tot. Error 2# of watersFrequency 1Frequency 2Cal. ErrorFit Error 1Tot. Error 1Fit Error 2Tot. Error 2# of watersFrequencyCal. ErrorFit Error 1Tot. Error 1
16163700.13718.12.278530.28442.562930.437562.71609163701.93714.42.153040.272552.425590.612192.76523163702.42.559210.181132.74034163702.42.942580.345653.28823
17173698.53713.11.074630.690251.764881.061032.13566173701.93712.81.985150.283222.268370.905882.89103173701.30.763030.205180.96821173703.18.905080.280689.18576
183694.13715.53.061670.216363.278030.395653.45732183698.53716.82.697830.579713.277541.531234.22906183703.43716.20.834030.25021.084230.419551.253581837012.960010.200413.16042183700.25.189830.358915.54874
193695.43716.53.279370.201343.480710.338413.61778193697.43720.81.642120.255471.897590.527212.16933193704.23718.92.616680.491283.107960.686433.30311193702.80.923030.261911.1849419369910.405970.2464910.65246
203695.83716.60.584570.166470.751040.554861.13943203697.53717.500.157910.157910.356180.35618203702.83719.31.082480.403521.4860.502291.58477203701.91.889210.176522.06573203699.67.188980.190817.37979
2136953718.23.675860.304833.980691.154324.83018213698.23718.82.44290.321832.764730.616263.05916213700.93716.22.54340.250912.794310.396322.93972213703.31.543270.224121.76739213698.10.015060.311120.32618
223694.53716.93.543780.292723.83650.718694.26247223698.53716.72.428760.419622.848380.76043.18916223701.70.691790.39721.08899223703.63719.71.6490.315341.964340.744532.39353223700.98.668850.20498.87375
23233693.83711.82.213470.413412.626881.323283.53675233701.53718.80.840320.368491.208812.196223.03654233702.737171.935040.242832.177870.293182.22822233702.21.62120.479062.10026
Sheet2
Sheet3
-
Mass Spectrum of Na+(H2O)nNo Prominent Magic Numbers!!
Chart1
0
0
0
0
9.765625
0
0
0
0
24.414062
112.304688
200.195312
19.53125
126.953125
209.960938
395.507812
698.242188
2514.648438
18769.53125
29042.96875
1879.882812
112.304688
92.773438
97.65625
34.179688
24.414062
175.78125
527.34375
1176.757812
1645.507812
126.953125
48.828125
0
0
0
0
0
0
0
0
0
4.882812
0
0
14.648438
58.59375
312.5
415.039062
68.359375
322.265625
576.171875
834.960938
2260.742188
15732.421875
34653.320312
46508.789062
2138.671875
327.148438
380.859375
244.140625
146.484375
170.898438
92.773438
400.390625
1601.5625
1352.539062
668.945312
53.710938
4.882812
14.648438
0
0
0
0
4.882812
4.882812
0
0
4.882812
4.882812
4.882812
53.710938
322.265625
195.3125
249.023438
214.84375
908.203125
786.132812
2890.625
21000.976562
50747.070312
61372.070312
8496.09375
473.632812
507.8125
458.984375
97.65625
34.179688
141.601562
532.226562
2260.742188
1552.734375
1611.328125
29.296875
24.414062
0
4.882812
4.882812
0
48.828125
136.71875
102.539062
24.414062
4.882812
0
0
9.765625
107.421875
244.140625
249.023438
166.015625
239.257812
942.382812
917.96875
1586.914062
11528.320312
41577.148438
33828.125
22680.664062
615.234375
693.359375
366.210938
346.679688
58.59375
146.484375
1088.867188
3217.773438
2084.960938
1938.476562
68.359375
78.125
24.414062
9.765625
0
14.648438
24.414062
58.59375
68.359375
83.007812
19.53125
4.882812
0
14.648438
87.890625
209.960938
229.492188
175.78125
449.21875
1284.179688
893.554688
2167.96875
10336.914062
33266.601562
39565.429688
29628.90625
1186.523438
610.351562
595.703125
390.625
39.0625
68.359375
424.804688
2250.976562
1914.0625
1577.148438
78.125
78.125
14.648438
24.414062
4.882812
4.882812
87.890625
73.242188
185.546875
136.71875
9.765625
14.648438
0
4.882812
24.414062
170.898438
214.84375
136.71875
488.28125
786.132812
937.5
1499.023438
12680.664062
33461.914062
36015.625
27568.359375
1074.21875
605.46875
712.890625
805.664062
78.125
102.539062
405.273438
1650.390625
2949.21875
3105.46875
327.148438
102.539062
19.53125
19.53125
9.765625
0
43.945312
68.359375
107.421875
131.835938
0
9.765625
0
14.648438
83.007812
112.304688
219.726562
229.492188
400.390625
722.65625
1245.117188
1811.523438
16679.6875
34106.445312
36079.101562
32802.734375
1650.390625
834.960938
600.585938
625
141.601562
136.71875
2216.796875
1967.773438
3383.789062
2910.15625
351.5625
87.890625
97.65625
39.0625
9.765625
34.179688
87.890625
146.484375
102.539062
92.773438
24.414062
9.765625
4.882812
4.882812
234.375
131.835938
205.078125
302.734375
712.890625
991.210938
1684.570312
3266.601562
37377.929688
36831.054688
52221.679688
50292.96875
7246.09375
1186.523438
1313.476562
869.140625
166.015625
434.570312
2919.921875
3354.492188
3320.3125
2978.515625
200.195312
112.304688
29.296875
58.59375
9.765625
14.648438
92.773438
117.1875
190.429688
166.015625
43.945312
4.882812
4.882812
14.648438
214.84375
205.078125
244.140625
634.765625
1093.75
1284.179688
2622.070312
18383.789062
54072.265625
48227.539062
61206.054688
62768.554688
15527.34375
1684.570312
1616.210938
1665.039062
551.757812
576.171875
3618.164062
3339.84375
3544.921875
3828.125
351.5625
136.71875
78.125
83.007812
14.648438
48.828125
170.898438
151.367188
175.78125
224.609375
58.59375
4.882812
24.414062
48.828125
185.546875
180.664062
312.5
747.070312
1455.078125
1616.210938
3906.25
31826.171875
61279.296875
50278.320312
53588.867188
57636.71875
5629.882812
1616.210938
1425.78125
1655.273438
742.1875
2031.25
4208.984375
4018.554688
5493.164062
5078.125
1523.4375
166.015625
219.726562
112.304688
29.296875
185.546875
200.195312
244.140625
146.484375
288.085938
14.648438
4.882812
43.945312
170.898438
297.851562
224.609375
390.625
1162.109375
1611.328125
1806.640625
6445.3125
40717.773438
64609.375
53325.195312
72202.148438
57734.375
5473.632812
2055.664062
1806.640625
1699.21875
1645.507812
3286.132812
5449.21875
4238.28125
5288.085938
5771.484375
1459.960938
258.789062
166.015625
112.304688
39.0625
156.25
278.320312
161.132812
273.4375
234.375
48.828125
4.882812
102.539062
122.070312
317.382812
263.671875
1015.625
1245.117188
1992.1875
3515.625
31606.445312
49633.789062
67080.078125
54033.203125
73251.953125
70761.71875
15766.601562
2309.570312
2329.101562
2480.46875
3281.25
4296.875
6020.507812
4760.742188
5888.671875
4995.117188
561.523438
234.375
136.71875
161.132812
200.195312
180.664062
258.789062
234.375
317.382812
332.03125
83.007812
34.179688
166.015625
205.078125
297.851562
341.796875
1289.0625
1621.09375
2597.65625
13447.265625
56904.296875
57080.078125
77114.257812
65478.515625
69350.585938
60009.765625
15449.21875
3154.296875
3032.226562
3208.007812
4726.5625
4877.929688
6625.976562
5751.953125
6938.476562
6958.007812
639.648438
380.859375
141.601562
229.492188
229.492188
244.140625
366.210938
239.257812
219.726562
288.085938
48.828125
107.421875
166.015625
224.609375
253.90625
717.773438
1459.960938
1899.414062
3754.882812
29506.835938
63828.125
61450.195312
81450.195312
68750
69697.265625
56079.101562
5688.476562
3198.242188
2871.09375
5463.867188
5874.023438
5610.351562
7348.632812
5937.5
7353.515625
7255.859375
1645.507812
473.632812
214.84375
327.148438
356.445312
239.257812
283.203125
258.789062
385.742188
278.320312
24.414062
161.132812
258.789062
278.320312
537.109375
1347.65625
1762.695312
2299.804688
5991.210938
43442.382812
67504.882812
61166.992188
81972.65625
68076.171875
81464.84375
75209.960938
17211.914062
3232.421875
3979.492188
6040.039062
6782.226562
6298.828125
8461.914062
6650.390625
7177.734375
5400.390625
751.953125
454.101562
395.507812
385.742188
302.734375
297.851562
371.09375
341.796875
424.804688
312.5
87.890625
136.71875
180.664062
273.4375
1049.804688
1694.335938
2138.671875
3139.648438
25073.242188
43681.640625
61616.210938
54833.984375
69941.40625
62304.6875
73774.414062
67626.953125
21132.8125
3178.710938
4453.125
6596.679688
7485.351562
6503.90625
7900.390625
7426.757812
8232.421875
6562.5
1030.273438
444.335938
429.6875
332.03125
234.375
234.375
380.859375
346.679688
454.101562
371.09375
122.070312
219.726562
117.1875
239.257812
610.351562
