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Local Hammond postulate and a local model for monitoring reaction paths
Author(s) -
Majumdar D.,
Bhattacharyya S. P.,
Maity D. K.
Publication year - 1992
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.560430408
Subject(s) - isomerization , simple (philosophy) , path (computing) , statistical physics , chemistry , computational chemistry , computer science , physics , epistemology , philosophy , catalysis , organic chemistry , programming language
A local model for the following reaction path is suggested. Exploratory calculations on simple isomerization reactions are undertaken. A local version of Hammond's postulate is proposed and tested on some model systems.