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Reaction path as a gradient line on a potential energy surface
Author(s) -
Minyaev Ruslan M.
Publication year - 1994
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560490206
Subject(s) - line (geometry) , path (computing) , potential energy surface , surface (topology) , energy (signal processing) , potential gradient , physics , potential energy , concentration gradient , symmetry (geometry) , chemistry , molecule , classical mechanics , computer science , geometry , mathematics , quantum mechanics , chromatography , programming language
The reaction path is shown to be always a gradient line on a potential energy surface ( PES ) of a molecule. The properties of gradient lines on the PES are elucidated. Correct symmetry conservation rules along the gradient line are derived. The behavior of the gradient line on a PES with different topologies are considered. © 1994 John Wiley & Sons, Inc.