Effective harmonic oscillator description of anharmonic molecular vibrations

TK Roy, M Durga Prasad - Journal of Chemical Sciences, 2009 - Springer
Journal of Chemical Sciences, 2009Springer
The validity of an effective harmonic oscillator approximation for anharmonic molecular
vibrations is tested and compared with vibrational self consistent field and vibrational
configurational interaction results. The effective harmonic oscillator is constructed
variationally, by taking the trial wave function as a harmonic oscillator eigenfunction with the
centroid and width parameter as variational paraeters. It is found that the effective harmonic
oscillator approximation provides a description of the anharmonic eigenstates very similar to …
Abstract
The validity of an effective harmonic oscillator approximation for anharmonic molecular vibrations is tested and compared with vibrational self consistent field and vibrational configurational interaction results. The effective harmonic oscillator is constructed variationally, by taking the trial wave function as a harmonic oscillator eigenfunction with the centroid and width parameter as variational paraeters. It is found that the effective harmonic oscillator approximation provides a description of the anharmonic eigenstates very similar to the vibrational self consistent field results. Coriolis coupling is also included in these studies.
Springer
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