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Eyringpy : A program for computing rate constants in the gas phase and in solution

2018; Wiley; Volume: 119; Issue: 2 Linguagem: Inglês

10.1002/qua.25686

1097-461X

Eugenia Dzib, José Luis Cabellos, Filiberto Ortíz‐Chi, Sudip Pan, Annia Galano, Gabriel Merino,

Spectroscopy and Quantum Chemical Studies

Abstract 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.