Correlation between electronic and molecular structure distortions and vibrational properties. I. Adiabatic approximations

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Abstract

The perturbation theory was applied to study the distortions of the electronic and molecular structures of a polarizable molecule. The coupled differential equations for the vibrational wave functions were obtained with the help of adiabatic approximations. The effects of electrostatic potential on vibrational properties were discussed. The relationship between the vibrational frequency shift and molecular structural distortion was also discussed.

Original languageEnglish
Pages (from-to)3480-3490
Number of pages11
JournalJournal of Chemical Physics
Volume118
Issue number8
DOIs
Publication statusPublished - 2003 Feb 22

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Molecular structure
Electronic structure
molecular structure
electronic structure
Vibrational spectra
Wave functions
approximation
frequency shift
Electrostatics
Differential equations
differential equations
perturbation theory
wave functions
electrostatics
Molecules
molecules

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

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abstract = "The perturbation theory was applied to study the distortions of the electronic and molecular structures of a polarizable molecule. The coupled differential equations for the vibrational wave functions were obtained with the help of adiabatic approximations. The effects of electrostatic potential on vibrational properties were discussed. The relationship between the vibrational frequency shift and molecular structural distortion was also discussed.",
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