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Updated: Jul 5, 2026

A Simple, Low-cost, and Robust System to Measure the Volume of Hydrogen Evolved by Chemical Reactions with Aqueous Solutions
Published on: August 17, 2016
Semiquantal analysis of adiabatic hydrogen transfer rate
1Department of Chemistry, Graduate School of Science, Kyoto University, Sakyo-ku, Kyoto 606-8502, Japan. sakumichi@scphys.kyoto-u.ac.jp
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.
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