• An equation of motion approach for the vibrational transition energies in the effective harmonic oscillator formalism: the Random phase approximation

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    • Keywords


      Bosons; RPA; molecular vibrations; IR spectroscopy

    • Abstract


      A theory for calculating vibrational energy levels and infrared intensities is developed in the equation of motion framework at the random phase approximation level. The vibrational Hamiltonian is expanded in the harmonic oscillator ladder operators making a Hamiltonian a bosonic Hamiltonian. Theexcitation operator is expanded to include at most two creations and two annihilation operators making it equivalent to the random phase approximation. The method is applied for the calculation of vibrational spectral properties of two molecules. The results are found to be satisfactory, making this approach a viable option for large molecular systems.

    • Author Affiliations



      1. School of Chemistry, University of Hyderabad, Hyderabad, Telangana, India
    • Dates

  • Journal of Chemical Sciences | News

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      Posted on July 25, 2019

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