Eyringpy: A program for computing rate constants in the gas phase and in solution. Issue 2 (30th August 2018)

• Record Type: Journal Article
• Authors: Dzib, Eugenia; Cabellos, José Luis; Ortíz‐Chi, Filiberto; Pan, Sudip; Galano, Annia; Merino, Gabriel
• Other Names: Merino Gabriel guestEditor.; Muñoz‐Castro Alvaro guestEditor.; Chaer Nascimento Marco Antonio guestEditor.; Vela Alberto guestEditor.
• Is Part Of: International journal of quantum chemistry. Volume 119:Issue 2(2019)
• Page Start: n/a
• Page End: n/a
• Publication Date: 2018-08-30
• Subjects: diffusion and acid–base -- electron transfer -- theoretical rate constants -- thermochemical properties -- transition state theory -- tunneling; Quantum chemistry -- Periodicals; 541.28
• DOI: 10.1002/qua.25686
• Languages: English
• ISSNs: 0020-7608

Abstract

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. 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. 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.