Reaction path as a gradient line on a potential energy surface | Zendy

Minyaev Ruslan M. | Zendy

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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.

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