Abstract
The symmetrised form of the operator Van Vleck perturbation theory is considered (the irreducible tensorial set theory is used as the mathematical basis of this consideration). General formulae which define spectroscopic rotational, centrifugal and resonance constants of molecules as functions of reduced matrix elements of vibrational operators are obtained. Algorithms for the ES-1055 computer have been derived on the basis of the formulae obtained, and a system of analytical calculations using the language 'REDUCE' has been created. The dyad and pentad of the CH4-type molecule are considered for illustration. Formulae are obtained which connect spectroscopic and intramolecular constants not only for isolated but also for interacting vibrational states.
| Original language | English |
|---|---|
| Article number | 009 |
| Pages (from-to) | 997-1015 |
| Number of pages | 19 |
| Journal | Journal of Physics B: Atomic, Molecular and Optical Physics |
| Volume | 22 |
| Issue number | 7 |
| DOIs | |
| Publication status | Published - 1989 |
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ASJC Scopus subject areas
- Atomic and Molecular Physics, and Optics
- Physics and Astronomy(all)
Cite this
On the determination of spectroscopic constants as functions of intramolecular parameters. / Cheglokov, A. E.; Ulenikov, O. N.; Zhilyakov, A. S.; Cherepanov, V. N.; Makushkin, Y. S.; Malikova, A. B.
In: Journal of Physics B: Atomic, Molecular and Optical Physics, Vol. 22, No. 7, 009, 1989, p. 997-1015.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - On the determination of spectroscopic constants as functions of intramolecular parameters
AU - Cheglokov, A. E.
AU - Ulenikov, O. N.
AU - Zhilyakov, A. S.
AU - Cherepanov, V. N.
AU - Makushkin, Y. S.
AU - Malikova, A. B.
PY - 1989
Y1 - 1989
N2 - The symmetrised form of the operator Van Vleck perturbation theory is considered (the irreducible tensorial set theory is used as the mathematical basis of this consideration). General formulae which define spectroscopic rotational, centrifugal and resonance constants of molecules as functions of reduced matrix elements of vibrational operators are obtained. Algorithms for the ES-1055 computer have been derived on the basis of the formulae obtained, and a system of analytical calculations using the language 'REDUCE' has been created. The dyad and pentad of the CH4-type molecule are considered for illustration. Formulae are obtained which connect spectroscopic and intramolecular constants not only for isolated but also for interacting vibrational states.
AB - The symmetrised form of the operator Van Vleck perturbation theory is considered (the irreducible tensorial set theory is used as the mathematical basis of this consideration). General formulae which define spectroscopic rotational, centrifugal and resonance constants of molecules as functions of reduced matrix elements of vibrational operators are obtained. Algorithms for the ES-1055 computer have been derived on the basis of the formulae obtained, and a system of analytical calculations using the language 'REDUCE' has been created. The dyad and pentad of the CH4-type molecule are considered for illustration. Formulae are obtained which connect spectroscopic and intramolecular constants not only for isolated but also for interacting vibrational states.
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UR - http://www.scopus.com/inward/citedby.url?scp=0346023943&partnerID=8YFLogxK
U2 - 10.1088/0953-4075/22/7/009
DO - 10.1088/0953-4075/22/7/009
M3 - Article
VL - 22
SP - 997
EP - 1015
JO - Journal of Physics B: Atomic, Molecular and Optical Physics
JF - Journal of Physics B: Atomic, Molecular and Optical Physics
SN - 0953-4075
IS - 7
M1 - 009
ER -