Séminaire du professeur Gabriel Merino

                                                           Eyringpy

                                                                            Gabriel Merino

Departamento de Física Aplicada, Centro de Investigación y de Estudios Avanzados, Km. 6 Antigua carretera a Progreso Apdo. Postal 73, Cordemex, 97310, Mérida, México

                                                         gmerino@cinvestav.mx

Eyringpy is a user-friendly program, launched in 2019, for computing rate constants with the transition state theory, in the gas phase and in solution. In particular, the Gibbs activation energy is obtained by computing from scratch the canonical partition functions. Unimolecular and bimolecular reactions with one or two products are supported. Rate constants of bimolecular reactions involving the formation of pre-reactive and/or product complexes are also estimated. The reaction symmetry is considered. One dimensional Wigner and Eckart tunneling corrections are also available. To compute rate constants in solution, Eyringpy employs the Collins–Kimball theory to include the diffusion-limit, the Marcus theory for electron transfer processes, and the molar fractions to account for the effect of pH for aqueous reactions.

Eyringpy also possess a module, SurfinPES, that employs the models of activation strain, energy decomposition, and reaction force to study chemical reactivity and gain quantitative insights into the factors that control energy barriers. On the other hand, SurfinPES can scan the evolution of primitive properties (geometrical and electronic) along the reaction coordinate. The primitive changes that can be studied in this release are the bond distances, angles, Wiberg bond indices, natural charges, dipole moment, and orbital energies (and related properties).

Abstract