Effective harmonic oscillator description of anharmonic molecular vibrations

Roy, Tapta Kanchan ; Durga Prasad, M. (2009) Effective harmonic oscillator description of anharmonic molecular vibrations Journal of Chemical Sciences, 121 (5). pp. 805-810. ISSN 0253-4134

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Official URL: http://www.ias.ac.in/chemsci/Pdf-Sep2009/805.pdf

Related URL: http://dx.doi.org/10.1007/s12039-009-0095-7


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.

Item Type:Article
Source:Copyright of this article belongs to Indian Academy of Sciences.
Keywords:Effective Harmonic Oscillator; Self-consistent Field; Vibrational States
ID Code:79358
Deposited On:25 Jan 2012 13:14
Last Modified:18 May 2016 21:45

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