Article (Scientific journals)
Crossing the dividing surface of transition state theory. I. Underlying symmetries and motion coordination in multidimensional systems
Lorquet, Jean-Claude
2014In Journal of Chemical Physics, 140 (13), p. 134303
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Keywords :
Equations of motion; Classical dynamics; Dividing surface; Motion coordination; Multidimensional systems; Saddle point; Symmetry properties; Transition state theory; Reaction dynamics
Abstract :
[en] The objective of the present paper is to show the existence of motion coordination among a bundle of trajectories crossing a saddle point region in the forward direction. For zero total angular momentum, no matter how complicated the anharmonic part of the potential energy function, classical dynamics in the vicinity of a transition state is constrained by symmetry properties. Trajectories that all cross the plane R = Ro at time t = 0 (where Ro denotes the position of the saddle point) with the same positive translational momentum PRo can be partitioned into two sets, denoted "gerade" and "ungerade," which coordinate their motions. Both sets have very close average equations of motion. This coordination improves tremendously rapidly as the number of degrees of freedom increases. This property can be traced back to the existence of time-dependent constants of the motion. © 2014 AIP Publishing LLC.
Disciplines :
Chemistry
Author, co-author :
Lorquet, Jean-Claude ;  Université de Liège > Relations académiques et scientifiques (Sciences)
Language :
English
Title :
Crossing the dividing surface of transition state theory. I. Underlying symmetries and motion coordination in multidimensional systems
Publication date :
2014
Journal title :
Journal of Chemical Physics
ISSN :
0021-9606
eISSN :
1089-7690
Publisher :
American Institute of Physics Inc.
Volume :
140
Issue :
13
Pages :
134303
Peer reviewed :
Peer Reviewed verified by ORBi
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since 01 September 2015

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