THIS INFORMATION IS OBSOLETE AND IS PROVIDED ONLY FOR ITS HISTORICAL VALUE

by Wendell Forst, Laboratoire de Physicochimie Théorique, URA 503 CNRS, Université de Bordeaux I, 33405 Talence Cedex, France

This program represents the implementation of the Microcanonical Variational Theory of Radical Recombination by Inversion of Interpolated Partition Function (MVIPF) as described in J. Phys. Chem., 95, 3612 (1991).

The program calculates microcanonical and thermal rate constants for unimolecular dissociation and reverse radical association reactions of the type X + Y Æ XY. It is intended for complex reactants for which a potential energy surface is not available. The method used consists of first obtaining a partition function for the transition state by interpolation between total reactant and product partition functions. Inversion of this transition state partition function yields an r-dependent state count for the transition state, which is then used in a variational routine.

Lined of Code: 300 APL, either APL*PLUS/PC (IBM PC) or APL*PLUS II/386 (IBM PC 386/486 or compatible); DOS 3.3 or later, VGA graphics card, Epson printer.

NOTE: To make use of this system you must have one of these interpreters. There is no such thing as an executable which can be used directly.