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    • Fulltext

       

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      Permanent link:
      https://www.ias.ac.in/article/fulltext/jcsc/119/05/0409-0415

    • Keywords

       

      Ab initio potential energy surfaces; non-adiabatic coupling; diabatization; mixing angle.

    • Abstract

       

      Ab initio adiabatic and diabatic surfaces of the ground and the first excited electronic states have been computed for the H+ + CO system for the collinear ($\gamma = 0^\circ$) and the perpendicular (γ = 90°) geometries employing the multi-reference configuration interaction method and Dunning's 𝑐𝑐-𝑝VTZ basis set. Other properties such as mixing angle before coupling potential and before coupling matrix elements have also been obtained in order to provide an understanding of the coupling dynamics of inelastic and charge transfer process.

    • Author Affiliations

       

      F George D X1 Sanjay Kumar1

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

    • Dates

       
      Published
      September 2007
      Manuscript received
      23 June 2007
      Accepted
      29 July 2007

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