POLYRATE: A general computer program for variational transition state theory and semiclassical tunneling calculations of chemical reaction rates

Published: 1 January 1987| Version 1 | DOI: 10.17632/dthj99ww7t.1
Alan D. Isaacson, Donald G. Truhlar, Sachchida N. Rai, Rozeanne Steckler, Gene C. Hancock, Bruce C. Garrett, Michael J. Redmon


Abstract We present a computer program for calculating rate constants of gas-phase chemical reactions involving one or two reactants with a total of three to ten atoms. The program accepts information about the potential energy surface in the form of either an analytic potential energy function or a sequence of geometries, energies, gradients and second (or higher) derivative matrices at points along the reaction path. In the former case the program itself calculates the reaction pathe and the sequenc... Title of program: POLYRATE Catalogue Id: ABBD_v1_0 Nature of problem The program calculates unimolecular and bimolecular gas-phase chemical reaction rates of polyatomic species (and also of atoms and diatoms as special cases) from potential energy surfaces. Rate constants may be calculated for canonical or microcanonical ensembles. In addition, rates may be calculated for adiabatic and diabatic reactions in which one or more of the vibrational modes is restricted to the ground state or to the first excited state, while the translational, rotational, and remaining ... Versions of this program held in the CPC repository in Mendeley Data ABBD_v1_0; POLYRATE; 10.1016/0010-4655(87)90069-5 ABBD_v2_0; POLYRATE 4.0.1; 10.1016/0010-4655(92)90012-N ABBD_v3_0; POLYRATE, version 6.5; 10.1016/0010-4655(95)00037-G This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)



Physical Chemistry, Molecular Physics, Computational Physics