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    • Ab initio adiabatic and quasidiabatic potential energy surfaces of H++ CN system

      Bhargava Anusuri Sanjay Kumar

      Regular Articles Volume 128 Issue 2 February 2016 pp 287-296

    • Fulltext

       

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      Permanent link:
      https://www.ias.ac.in/article/fulltext/jcsc/128/02/0287-0296

    • Keywords

       

      Ion-diatom collisions; Ab initiopotential energy surface; quasidiabitaziation; Nonadiabatic coupling matrix elements.

    • Abstract

       

      We present restricted geometry (collinear and perpendicular approaches of proton) ab initio three dimensional potential energy surfaces for H++ CN system. The calculations were performed at the internally contracted multi-reference configuration interaction level of theory using Dunning’s correlation consistent polarized valence triple zeta basis set. Adiabatic and quasidiabatic surfaces have been computed for the ground and the first excited electronic states. Nonadiabatic effects arising from radial coupling have been analyzed in terms of nonadiabatic coupling matrix elements and coupling potentials.

    • Author Affiliations

       

      Bhargava Anusuri1 Sanjay Kumar1

      1. Department of Chemistry, Indian Institute of Technology Madras, Chennai 600 036, India

    • Dates

       
      Published
      February 2016
      Manuscript received
      15 October 2015
      Manuscript revised
      29 November 2015
      Accepted
      3 December 2015

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