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Searching for transition states: The line – then – plane ( LTP ) approach
Author(s) -
CárdenasLailhacar Cristián,
Zerner Michael C.
Publication year - 1995
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.560550602
Subject(s) - hyperplane , perpendicular , combinatorics , product (mathematics) , plane (geometry) , series (stratigraphy) , minification , line (geometry) , transition state , chemistry , mathematics , physics , geometry , mathematical optimization , organic chemistry , paleontology , biology , catalysis
A procedure for finding transition states ( TS ) that does not require the evaluation of the second derivatives during the search is proposed. The procedure is based on connecting a series of points representing products P i and reactants R i and taking conservative steps along the difference vector from P i toward R i and from R i toward P i until the two points coalesce. Although the points P o and R o represent the product and reactant specifically, other P i and R i are determined by minimization in hyperplanes perpendicular to P i −1 and R i −1 . We apply this technique to six well‐known potential functions and compare these results with those obtained from other well‐known procedures. © 1995 John Wiley & Sons, Inc.