Quasi-Classical Trajectory Study of the CN + NH3 Reaction Based on a Global Potential Energy Surface

Autor: Joaquin Espinosa-Garcia, Cipriano Rangel, Moises Garcia-Chamorro, Jose C. Corchado

Publikováno v: Molecules, Vol 26, Iss 4, p 994 (2021)

Based on a combination of valence-bond and molecular mechanics functions which were fitted to high-level ab initio calculations, we constructed an analytical full-dimensional potential energy surface, named PES-2020, for the hydrogen abstraction titl

Externí odkaz: https://doaj.org/article/2f0eeafd59964f46a635da5f1f3a8953

Global potential energy surface and product pair-correlated distributions for the F(2P) + SiH4 reaction – comparison with experiments

Autor: Joaquin Espinosa-Garcia

Publikováno v: Physical Chemistry Chemical Physics. 24:2887-2900

In this paper we study the gas-phase hydrogen abstraction reaction between fluorine atoms and silane in a three-step process: potential energy surface, kinetics and dynamics.

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::0961d4d8a9a630c8db5a496445f20f7a
https://doi.org/10.1039/d1cp04561j

Full-dimensional potential energy surface for the H + CH3OH reaction. Theoretical kinetics and dynamics study

Autor: Jose C. Corchado, Cipriano Rangel, Joaquin Espinosa-Garcia

Publikováno v: Physical Chemistry Chemical Physics. 24:12501-12512

The dynamics and kinetics of the abstraction reactions of hydrogen atoms with methanol have been studied using quasi-classical trajectory calculations and variational transition state theory with tunnelling corrections, based on a new analytical pote

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::129cd67125196b44a0c57fd6c0ecbac7
https://doi.org/10.1039/d2cp00864e

Theoretical study of the O(3P) + C2H6 reaction based on a new ab initio-based global potential energy surface

Autor: Joaquin Espinosa-Garcia, Cipriano Rangel, José C. Corchado, Moises Garcia-Chamorro

Publikováno v: Physical Chemistry Chemical Physics. 22:22591-22601

A new analytical potential energy surface was developed for the first time for the nine-body O(3P) + C2H6 hydrogen abstraction reaction, named PES-2020, which was fitted to explicitly-correlated high-level electronic structure calculations. This surf

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::fc844b68633500dbab540456dd793f43
https://doi.org/10.1039/d0cp04125d

VTST and RPMD kinetics study of the nine-body X + C2H6 (X ≡ H, Cl, F) reactions based on analytical potential energy surfaces

Autor: José C. Corchado, Somnath Bhowmick, Joaquin Espinosa-Garcia, Yury V. Suleimanov, Moises Garcia-Chamorro

Publikováno v: Physical Chemistry Chemical Physics
Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2020, 22 (24), pp.13790-13801. ⟨10.1039/d0cp02238a⟩

Thermal rate constants of nine-atom hydrogen abstraction reactions, X + C2H6 → HX + C2H5 (X ≡ H, Cl, F) with qualitatively different reaction paths, have been investigated using two kinetics approaches – variational transition state theory with

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e90595145096e7b5d992fc8cee8561bc
https://doi.org/10.1039/d0cp02238a