Semiquantal analysis of adiabatic hydrogen transfer rate
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
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- The Journal of Chemical Physics
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The Journal of Chemical Physics 128 (16), 2008-04-25
AIP Publishing
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Details 詳細情報について
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- CRID
- 1050001335838350464
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- NII Article ID
- 120005853244
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- ISSN
- 00219606
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- HANDLE
- 2433/217058
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- Article Type
- journal article
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- Data Source
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- IRDB
- CiNii Articles