Searching for transition states: The line–then–plane (LTP) approach

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.