POLYRATE 6.5: A new version of a computer program for the calculation of chemical reaction rates for polyatomics

Published: 01-08-1995| Version 1 | DOI: 10.17632/ghnnyr5dk7.1
Contributors:
Rozeanne Steckler,
Wei-Ping Hu,
Yi-Ping Liu,
Gillian C. Lynch,
Bruce C. Garrett,
Alan D. Isaacson,
Vasilios S. Melissas,
Da-hong Lu,
Thanh N. Truong,
Sachchida N. Rai,
Gene C. Hancock,
J.G. Lauderdale,
Tomi Joseph,
Donald G. Truhlar

Description

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 version 4.0.1 was submitted in 1992. Since that time many new capabilities have been added, old ones have been improved, and the code has been made more portable and user-friendly, resulting in the present improved version 6.5. The methods used are variational or conventional transit... Title of program: POLYRATE, version 6.5 Catalogue Id: ABBD_v3_0 [ADBN] Nature of problem The program calculates unimolecular and bimolecular chemical reaction rates of polyatomic species (and also of atoms and diatoms as special cases). 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 is restricted to the ground state or to the first excited state, while the tr ... 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)

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