TY - JOUR

T1 - Analytical computer calculations for vibration-rotation spectroscopy of high-symmetry polyatomic molecules

AU - Cheglokov, A. E.

AU - Ulenikov, O. N.

AU - Zhilyakov, A. S.

AU - Cherepanov, V. N.

AU - Makushkin, Yu S.

AU - Malikova, A. B.

PY - 1990/1/1

Y1 - 1990/1/1

N2 - A method has been developed for a computer system of analytical calculations, "REDUCE", for the processing of complicated computations in perturbation theory, based on irreducible tensorial sets theory. The problem was to obtain exact analytical expressions for spectroscopic XΩ(k,γ)νΓ,νΓ constants of a high symmetry molecule up to high (third and fourth) orders of perturbation theory. The general scheme of the program package has been found to be useful for a wide range of similar problems. The obtained formulas for the XΩ(k,γ)νΓ,νΓ constants of the CH4 molecule, being of special interest, are presented as results of the program package under discussion. The necessary theoretical background is supplied.

AB - A method has been developed for a computer system of analytical calculations, "REDUCE", for the processing of complicated computations in perturbation theory, based on irreducible tensorial sets theory. The problem was to obtain exact analytical expressions for spectroscopic XΩ(k,γ)νΓ,νΓ constants of a high symmetry molecule up to high (third and fourth) orders of perturbation theory. The general scheme of the program package has been found to be useful for a wide range of similar problems. The obtained formulas for the XΩ(k,γ)νΓ,νΓ constants of the CH4 molecule, being of special interest, are presented as results of the program package under discussion. The necessary theoretical background is supplied.

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U2 - 10.1016/0584-8539(93)80003-S

DO - 10.1016/0584-8539(93)80003-S

M3 - Article

AN - SCOPUS:23044445106

VL - 46

SP - 1

EP - 12

JO - Spectrochimica Acta - Part A Molecular Spectroscopy

JF - Spectrochimica Acta - Part A Molecular Spectroscopy

SN - 0584-8539

IS - 1

ER -