Reaction Path Hamiltonian Based on a Reaction Coordinate and a Curvature Coordinate

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1996-02-01
Authors
Taketsugu, Tetsuya
Gordon, Mark
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Chemistry
Abstract

We propose a reaction path‐based Hamiltonian in terms of the reaction coordinate, the curvature coordinate, the remaining 3N−8 transverse normal coordinates (whose directions are orthogonal to the path tangent and curvature vectors), and their conjugate momenta, for an Natomic reaction system. The 3N−8 transverse vibrational modes are independent of the motion along the reaction path, although they have coupling terms with the curvature direction in the harmonic approximation. A two‐dimensional plane determined by the path tangent and curvature vectors is termed the ‘‘reaction plane.’’ We introduce a function that estimates changes of the reaction plane along the reaction path, and analyze the reaction path based on this function for an abstraction reaction, CH3+H2→CH4+H. The scheme proposed here should be effective when a reaction path has a sharply curved region.

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The following article appeared in Journal of Chemical Physics 104 (1996): 2834, and may be found at doi:10.1063/1.471019.

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Mon Jan 01 00:00:00 UTC 1996
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