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Topological studies on IRC paths of X+H 2 →XH+H reactions
Author(s) -
Zheng Shijun,
Meng Lingpeng,
Cai Xinhua,
Xu Zhenfeng,
Fu Xiaoyuan
Publication year - 1997
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/(sici)1096-987x(19970715)18:9<1167::aid-jcc5>3.0.co;2-p
Subject(s) - topology (electrical circuits) , chemistry , energy profile , path (computing) , potential energy , derivative (finance) , computational chemistry , energy (signal processing) , physics , atomic physics , combinatorics , mathematics , quantum mechanics , computer science , financial economics , economics , programming language
Topological properties of potential energy and electronic densitydistribution on five reaction paths X+H 2 →XH+H (X=H, N, HN, H 2 C, NC) are investigated at the level ofUMP2/6–311G( d , p ). It has been found that in theregion of the reaction paths studied, where B ( r c )| s >0[ B ( r c )| s isthe product of ρ( r c ) and∇ 2 ρ( r c ) at the point ofreaction process, i.e., B ( r c )| s =ρ( r c )∇ 2 ρ( r c )] is basically the same as theregion of V ′( s )<0[ V ′( s ) isthe second derivative of potential energy with respect to the reaction coordinate, i.e., V ′( s )= d 2 V / ds 2 ], and the point with maximum B ( r c )| s is almostcoincident with the point of minimum V ′( s ). It can beconcluded from the calculated results that there is a good correlationbetween the topological properties of potential energy and electronicdensity distribution along the reaction path. The structure transitionstate of such collinear reactions may be determined by topological analysisof electronic density. © 1997 John Wiley & Sons, Inc. J Comput Chem 18: 1167–1174