### 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 CH_{4}-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

*Journal of Physics B: Atomic, Molecular and Optical Physics*,

*22*(7), 997-1015. [009]. https://doi.org/10.1088/0953-4075/22/7/009

**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.

Research output: Contribution to journal › Article

*Journal of Physics B: Atomic, Molecular and Optical Physics*, vol. 22, no. 7, 009, pp. 997-1015. https://doi.org/10.1088/0953-4075/22/7/009

}

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.

UR - http://www.scopus.com/inward/record.url?scp=0346023943&partnerID=8YFLogxK

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 -