THE PROGRAM COMPLEXFOR COMPUTATION OF

SPECTROSCOPIC CHARACTERISTICS OF ATOMIC

AND MOLECULAR GASES IN UV, VISIBLE AND IR SPECTRAL

RANGE FOR A WIDE RANGE OF TEMPERATURES AND PRESSURES

Russia, 190000, St-Petersburg, Pochtamtskaya st, 3Federal State Unitary Enterprise «Research Institute of Physical

Optics, Optics of Lasers and Informative Optical Systems» ,

department of Optical Environment Research phone: (812) 314-40-31 fax: (812) 328-04-62

e-mail: rastr@nevsky.net

Andrew S. Abaturov,

Eugeny A. Gavrilin,

Natalja N. Naumova,

Stanislav B. Petrov,

Alexander P. Smirnov,

Mikel B. Kiselev,

CONTENT of database

Database consisting from sets of algorithms and complex of the original programs, allowing to calculate parameters of hyperfine structure in electronic-vibrational-rotational structure of diatomic molecules:

• electronic-vibrational-rotational spectrums (O2, N2, N2

+, NO, CO, CN, OH, CH, AlO, SiO etc.);

also absorption coefficients and cross-sections and emissivity atomic and molecular gases; thermodynamic and gas kinetic parameters and rate constants of chemical reactions.

CONDITIONS of calculations

• wavelengths 0,1—25,0 mkm ;

• temperatures 200—10000 K; • pressure 10-5—10 atm.

Calculations may be made both for conditions of local thermodynamic equilibrium, and for nonequilibrium conditions.

SPECTROSCOPIC atomic PARAMETERS

• strength of oscillator an atomic spectral line;

• intensity of atomic spectral line;

• energy of lower and upper levels of atomic transition;

• statistical weights of lower and upper levels of transition.

SPECTROSCOPIC CHARACTERISTICS

of diatomic molecules

• set of molecular constants (coefficients Dunham): electronic term, vibrations frequency of molecule, constants of anharmonicity, vibrational constant;• constant of spin-orbital interaction, constant of spin-

rotational interaction and constant of spin-spin interaction;

• maximal value of vibrational quantum number;• limiting value of rotational quantum number.

RADIATING CHARACTERISTICS of diatomic molecules

• strengths of electronic transitions;

• Franck-Condon factors of electronic transitions;

• Honl-London factors.

ADDITIONAL PARAMETERS of diatomic molecules

• quantum number (=0 for etc.);

• quantum number S of total spin electrons;

• parity of electronic states homonuclear molecules;

• molecular weight components.

INPUT parameters

• structure radiating a component;

• total pressure of environment;

• partial pressure;• temperature;

• thickness of layer;

• spectral regions;

• spectral intervals of averaging.

Main menu of program complex

OUTPUT parameters

• wavelength of line centre;• wavenumber of line centre; • intensity of line; • energy of lower level of line;• absorption coefficients;• absorption cross-sections; • emissivity.

Honl-London factors for N2 (B-A) system

-doubling for N2 (B-A) system

Line positions for N2 (B-A) system

Line intensities for N2 (B-A) system

Absorption coefficient for N2 (B-A) system

Absorption coefficient for NO (B-X) system

Compare calculation with the literary data

Compare calculation with the literary data

Compare calculation with the literary data

CN(B-X)

ADVANTAGES of database

• wide range of temperatures;

• calculation of spectra electronic-vibrational-rotational transitions of diatomic molecules;

• account of hyperfine structure.

FOR CONECTION

Russia, 190000, St-Petersburg, Pochtamtskaya st, 3

Federal State Unitary Enterprise «Research Institute of Physical Optics,

Optics of Lasers and Informative Optical Systems» , department of Optical

Environment Research

phone: (812) 314-40-31 fax: (812) 328-04-62e-mail: rastr@nevsky.net