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    • 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

  • Journal of Chemical Sciences | News

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