Journal or Book Title
Journal of Chemical Physics
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.
Copyright 1996 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.
American Institute of Physics
Taketsugu, Tetsuya and Gordon, Mark S., "Reaction Path Hamiltonian Based on a Reaction Coordinate and a Curvature Coordinate" (1996). Chemistry Publications. 290.