ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
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 Pi and reactants Ri and taking conservative steps along the difference vector from Pi toward Ri and from Ri toward Pi until the two points coalesce. Although the points Po and Ro represent the product and reactant specifically, other Pi and Ri are determined by minimization in hyperplanes perpendicular to Pi -1 and Ri-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.
Additional Material:
7 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560550602
