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

Abstract

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 X^Ω(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 X^Ω(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.

Original language	English
Pages (from-to)	1-12
Number of pages	12
Journal	Spectrochimica Acta Part A: Molecular Spectroscopy
Volume	46
Issue number	1
DOIs	https://doi.org/10.1016/0584-8539(93)80003-S
Publication status	Published - 1 Jan 1990

ASJC Scopus subject areas

Engineering(all)

Access to Document

10.1016/0584-8539(93)80003-S

Fingerprint Dive into the research topics of 'Analytical computer calculations for vibration-rotation spectroscopy of high-symmetry polyatomic molecules'. Together they form a unique fingerprint.

Cite this

Cheglokov, A. E., Ulenikov, O. N., Zhilyakov, A. S., Cherepanov, V. N., Makushkin, Y. S., & Malikova, A. B. (1990). Analytical computer calculations for vibration-rotation spectroscopy of high-symmetry polyatomic molecules. Spectrochimica Acta Part A: Molecular Spectroscopy, 46(1), 1-12. https://doi.org/10.1016/0584-8539(93)80003-S

@article{561d395ce2534e98b0f1187ca7708bf8,

title = "Analytical computer calculations for vibration-rotation spectroscopy of high-symmetry polyatomic molecules",

abstract = "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.",

author = "Cheglokov, {A. E.} and Ulenikov, {O. N.} and Zhilyakov, {A. S.} and Cherepanov, {V. N.} and Makushkin, {Yu S.} and Malikova, {A. B.}",

year = "1990",

month = jan,

day = "1",

doi = "10.1016/0584-8539(93)80003-S",

language = "English",

volume = "46",

pages = "1--12",

journal = "Spectrochimica Acta - Part A Molecular Spectroscopy",

issn = "0584-8539",

publisher = "Pergamon Press Ltd.",

number = "1",

}

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.

UR - http://www.scopus.com/inward/record.url?scp=23044445106&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=23044445106&partnerID=8YFLogxK

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 -