POLYRATE 4: A new version of a computer program for the calculation of chemical reaction rates for polyatomics

Published: 1 January 1992| Version 1 | DOI: 10.17632/5xx24nzp5m.1
Da-hong Lu, Thanh N. Truong, Vasilios S. Melissas, Gillian C. Lynch, Yi-Ping Liu, Bruce C. Garrett, Rozeanne Steckler, Alan D. Isaacson, Sachchida N. Rai, Gene C. Hancock, J.G. Lauderdale, Tomi Joseph, Donald G. Truhlar


Abstract POLYRATE is a computer program for the calculation of chemical reaction rates of polyatomic species (and also atoms and diatoms as special cases). Version 1.1 was submitted to the CPC Program Library in 1987, and since that time we have considerably improved the program and made it more portable, and we have added several new capabilities, resulting in the present improved version 4. The methods used are variational or conventional transition state theory and multidimensional semiclassical ad... Title of program: POLYRATE 4.0.1 Catalogue Id: ABBD_v2_0 [ACJC] Nature of problem The program calculates unimolecular and bimolecular chemical reaction rates of polyatomic species (and also of atoms and diatoms as special cases) from analytic potential energy functions or electronic structure input files. Rate constants may be calculated for canonical or micro- canonical ensembles and for reactions in the gas phase or solid state or at gas-solid interfaces. In addition, rates may be calculated for adiabatic and diabatic reactions in which one or more of the vibrational modes ... 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