• Calculating pure rotational transitions of water molecule with a simple Lanczos method

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      https://www.ias.ac.in/article/fulltext/pram/056/04/0537-0543

    • Keywords

       

      Pure rotational spectra; Lanczos method; H2O

    • Abstract

       

      We have calculated pure rotational transitions of water molecule from a kinetic energy operator (KEO) with the z-axis perpendicular to the molecular plane. We have used rotational basis functions which are linear combinations of symmetric top functions so that all matrix elements are real. The calculated spectra agree well with the observed values.

    • Author Affiliations

       

      Pranab Sarkar1

      1. Department of Chemistry, Visva-Bharati University, Santiniketan - 731 235, India
    • Dates

       
  • Pramana – Journal of Physics | News

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