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A diabatic reaction path Hamiltonian

Authors: William H. Miller; Beverly A. Ruf; Yan-Tyng Chang;

A diabatic reaction path Hamiltonian

Abstract

A reaction path Hamiltonian is constructed that is based on a straight-line, least motion path that interpolates linearly between equilibrium reactant and product geometries of the molecular system. Conservation of linear and angular momentum are correctly accounted for. The resulting Hamiltonian has a Cartesian-type kinetic energy, the Coriolis coupling terms originally present in the kinetic energy having been transformed to potential energy coupling (hence the term ‘‘diabatic’’ reaction path Hamiltonian). Curvature coupling terms that appear in the original reaction path Hamiltonian, which is based on the minimum energy reaction path, are absent here because the present reaction path is straight. This new, diabatic reaction path Hamiltonian should be especially useful for describing H-atom transfer reactions in polyatomic systems, a case for which the minimum energy reaction path provides a poor description.

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selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
83
Top 10%
Top 10%
Top 10%
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