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.