The isoelectronic method for locating transition states on the MNDO energy surface.

Title: The isoelectronic method for locating transition states on the MNDO energy surface.
Identifier: AAI9108082
identifier: 9108082
Creator: Brennan, Peter Lester.
Contributor: Adviser: Tom A. Halgren
Date: 1990
Language: English
Publisher: City University of New York.
Subject: Chemistry, Physical
Abstract: A new method of locating transition states on the MNDO energy surface is presented. It is an extension of Synchronous Transit, which was developed for PRDDO. Search direction vectors are generated from a hessian matrix which is updated after each search by one of three different methods. The Coupled-Perturbed-Hartree-Fock equations are solved in order to render each search direction iso-electronic, meaning that there is little or no net change in the bonding along the vector. Synchronous Transit is used to generate the starting point, and to find local maximums periodically throughout the optimization. For small molecules and/or on reasonably quadratic surfaces, the new approach works very well. On non-quadratic surfaces, convergence can still be achieved by subdividing the path through the use of flanking points, although far more computational effort may be required. Results are presented for a set of 15 simple reactions for which the Iso-Electronic Method has been applied.
Type: dissertation
Source: PQT Legacy CUNY.xlsx
degree: Ph.D.

Media: The isoelectronic method for locating transition states on the MNDO energy surface.