Semiquantal analysis of adiabatic hydrogen transfer rate

HANDLE Open Access

Abstract

The reaction rate of adiabatic proton/hydrogen/hydride (H) transfers in condensed phase is examined by combining the semiquantal time-dependent Hartree theory and the multidimensional transition state theory, which takes into account the zero-point effect and the dynamical modulation of the wavepacket width in the adiabatic transfer regime. By applying the theory to a model potential consisting of a quartic double well coupled linearly and quadratically (symmetrically) to external degrees of freedom, a set of compact analytical formulas was derived for the adiabatic H transfer rate. The analysis suggests that the kinetic isotope effect on the H transfer rate may exhibit a maximum as a function of the coupling strength to the external degrees of freedom measured by the reorganization energy

Journal

Details 詳細情報について

  • CRID
    1050001335838350464
  • NII Article ID
    120005853244
  • ISSN
    00219606
  • HANDLE
    2433/217058
  • Article Type
    journal article
  • Data Source
    • IRDB
    • CiNii Articles

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