SEARCHING FOR TRANSITION-STATES - THE LINE-THEN-PLANE (LTP) APPROACH

A procedure for finding transition states (TS) that does not require t he 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 th e difference vector from P-i toward R(i) and from R(i) toward P-i unti l 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 determin ed by minimization in hyperplanes perpendicular to P-i-1 and R(i-1). W e apply this technique to six well-known potential functions and compa re these results with those obtained from other well-known procedures. (C) 1995 John Wiley and Sons, Inc.