• Effective harmonic oscillator description of anharmonic molecular vibrations

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      https://www.ias.ac.in/article/fulltext/jcsc/121/05/0805-0810

    • Keywords

       

      Effective harmonic oscillator; self-consistent field; vibrational states.

    • 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.

    • Author Affiliations

       

      Tapta Kanchan Roy1 M Durga Prasad1

      1. School of Chemistry, University of Hyderabad, Hyderabad 500 046
    • Dates

       
  • Journal of Chemical Sciences | News

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      Posted on July 25, 2019

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