"Expanded" local mode approach for XY2(C2v) molecules

O. N. Ulenikov, R. N. Tolchenov, Q. S. Zhu

Research output: Contribution to journalArticle

42 Citations (Scopus)

Abstract

For XY2(C2vsymmetry) molecules, the local mode method is modified on the basis of a careful analysis of the transformation coefficients lNαλand the properties of the intramolecular potential function, and an expanded local mode approach is derived. It is shown that relationships between known spectroscopic parameters, found in the spectroscopic literature, can be improved. New relationships between the centrifugal distortion coefficients are obtained. It is shown that knowledge of the centrifugal distortion coefficients of the ground vibrational state allows the possibility of predicting values of both the band centres and the spectroscopic parameters of deformational bands, even under conditions of a total absence of initial information on these deformational bands. The prediction possibility of the derived expanded local mode approach is analyzed.

Original languageEnglish
Pages (from-to)1829-1841
Number of pages13
JournalSpectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy
Volume52
Issue number14
DOIs
Publication statusPublished - 1 Jan 1996

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Molecules
coefficients
molecules
vibrational states
predictions

Keywords

  • Intramolecular potential function
  • Local mode approach
  • Triatomic molecules
  • Vibration-rotation spectra
  • Vibrational bands

ASJC Scopus subject areas

  • Analytical Chemistry
  • Atomic and Molecular Physics, and Optics
  • Instrumentation
  • Spectroscopy

Cite this

"Expanded" local mode approach for XY2(C2v) molecules. / Ulenikov, O. N.; Tolchenov, R. N.; Zhu, Q. S.

In: Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy, Vol. 52, No. 14, 01.01.1996, p. 1829-1841.

Research output: Contribution to journalArticle

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