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

A. E. Cheglokov, O. N. Ulenikov, A. S. Zhilyakov, V. N. Cherepanov, Yu S. Makushkin, A. B. Malikova

Research output: Contribution to journalArticle

5 Citations (Scopus)

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.

Original languageEnglish
Pages (from-to)1-12
Number of pages12
JournalSpectrochimica Acta Part A: Molecular Spectroscopy
Volume46
Issue number1
DOIs
Publication statusPublished - 1 Jan 1990

Fingerprint

Spectroscopy
Molecules
Set theory
Computer systems
Processing

ASJC Scopus subject areas

  • Engineering(all)

Cite this

Analytical computer calculations for vibration-rotation spectroscopy of high-symmetry polyatomic molecules. / Cheglokov, A. E.; Ulenikov, O. N.; Zhilyakov, A. S.; Cherepanov, V. N.; Makushkin, Yu S.; Malikova, A. B.

In: Spectrochimica Acta Part A: Molecular Spectroscopy, Vol. 46, No. 1, 01.01.1990, p. 1-12.

Research output: Contribution to journalArticle

Cheglokov, A. E. ; Ulenikov, O. N. ; Zhilyakov, A. S. ; Cherepanov, V. N. ; Makushkin, Yu S. ; Malikova, A. B. / Analytical computer calculations for vibration-rotation spectroscopy of high-symmetry polyatomic molecules. In: Spectrochimica Acta Part A: Molecular Spectroscopy. 1990 ; Vol. 46, No. 1. pp. 1-12.
@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 = "1",
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

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 -