Effective rotational constants for the three lowest vibrational states of ketene

L. Nemes, J. W C Johns

Research output: Contribution to journalArticle

2 Citations (Scopus)

Abstract

This paper deals with the least-squares determination of effective rotational constants for the lowest three vibrational states of the ketene (CH2CO) molecule:v5, v6 and v9. Several hundred rotational lines have been assigned in high-resolution Fourier-transform infrared spectra and were fitted to a standard, Watson Hamiltonian in the A-reduction formalism. The effective A rotational constants were used to extract vibration-rotation interaction α values and these values are compared to those obtained from a perturbation formula and to values from highly accurate quantum-chemical calculations in the literature. The results show the strong effects of a-type Coriolis interactions among the modes involved, and prepare the way for full numerical diagonalization-type determination of the vibration-rotation constants.

Original languageEnglish
Pages (from-to)379-384
Number of pages6
JournalActa Physica Hungarica
Volume74
Issue number4
DOIs
Publication statusPublished - Sep 1994

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vibrational states
vibration
infrared spectra
interactions
formalism
perturbation
high resolution
molecules

ASJC Scopus subject areas

  • Physics and Astronomy(all)

Cite this

Effective rotational constants for the three lowest vibrational states of ketene. / Nemes, L.; Johns, J. W C.

In: Acta Physica Hungarica, Vol. 74, No. 4, 09.1994, p. 379-384.

Research output: Contribution to journalArticle

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