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Eyringpy : A program for computing rate constants in the gas phase and in solution
Author(s) -
Dzib Eugenia,
Cabellos José Luis,
OrtízChi Filiberto,
Pan Sudip,
Galano Annia,
Merino Gabriel
Publication year - 2019
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.25686
Subject(s) - reaction rate constant , chemistry , transition state theory , thermodynamics , marcus theory , gas phase , solvent , computational chemistry , quantum mechanics , physics , kinetics , organic chemistry
Eyringpy is a modular program for calculating thermochemical properties and rate constants for reactions in the gas phase and in solution. The code is written in Python and it has a user‐friendly interface and a simple input format. Unimolecular and bimolecular reactions with one and two products are supported. Thermochemical properties are estimated through canonical ensemble and rate constants are computed according to the transition state theory. One‐dimensional Wigner and Eckart tunneling corrections are also available. Rate constants of bimolecular reactions involving the formation of pre‐reactive complexes are also estimated. To compute rate constants in solution, Eyringpy uses the Collins–Kimball theory to include the diffusion‐limit, the Marcus theory for electron transfer processes, and the molar fractions to account for the solvent pH effect.