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- W2073346139 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 N atomic 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." @default.
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- W2073346139 date "1996-02-22" @default.
- W2073346139 modified "2023-10-12" @default.
- W2073346139 title "Reaction path Hamiltonian based on a reaction coordinate and a curvature coordinate" @default.
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- W2073346139 doi "https://doi.org/10.1063/1.471019" @default.
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