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 language | English |
|---|---|
| Pages (from-to) | 1-12 |
| Number of pages | 12 |
| Journal | Spectrochimica Acta Part A: Molecular Spectroscopy |
| Volume | 46 |
| Issue number | 1 |
| DOIs | |
| Publication status | Published - 1 Jan 1990 |
Fingerprint
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 journal › Article
}
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 -