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    • H+ + O2 system revisited: four-state quasidiabatic potential energy surfaces and coupling potentials

      V C SAHEER SANJAY KUMAR

      Volume 130 Issue 11 November 2018 Article ID 0149

    • Fulltext

       

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      Permanent link:
      https://www.ias.ac.in/article/fulltext/jcsc/130/11/0149

    • Keywords

       

      Potential energy surface; quasidiabatization; coupling potentials; nonadiabatic coupling matrix elements

    • Abstract

       

      The global adiabatic and quasidiabatic potential energy surfaces for the ground and first three excited (1−43 A" ) electronic states of H++ O2 system are reported on a finer grid points in the Jacobi coordinates using Dunning’s cc-pVTZ basis set and internally contracted multi-reference (single and double) configuration interaction method. Ab initio procedures have been used to compute the corresponding quasidiabatic surfaces and radial coupling potentials which are relevant for the dynamical studies of inelastic vibrational excitation andcharge transfer processes. Nonadiabatic couplings arising out of relative motion of proton and the vibrational motions of O2 between the adiabatic electronic states have also been analyzed.

    • Author Affiliations

       

      V C SAHEER SANJAY KUMAR1

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

    • Dates

       
      Published
      November 2018
      Manuscript received
      25 May 2018
      Manuscript revised
      16 July 2018
      Accepted
      25 July 2018

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