Artículo
Direct mixed-quantum/classical computations of k(T). An analysis of the use of different coordinate systems
Fecha de publicación:
06/2011
Editorial:
John Wiley & Sons
Revista:
International Journal of Quantum Chemistry
ISSN:
0020-7608
Idioma:
Inglés
Tipo de recurso:
Artículo publicado
Clasificación temática:
Resumen
We have obtained three mixed-quantum/classical schemes to directly calculate thermal rate constants through the evaluation of flux-flux correlation function. These schemes are appropriate to treat three-atom reactions, but could be easily extended to larger systems. One of the schemes uses normal mode coordinates, defined at the transition state. The others use hyperspherical coordinates. The proposed algorithms were applied to the H + H2 → H2 + H reaction, and their accuracy was tested by comparison with full-quantum results. In this article, we present the derivation of the three mixed-quantum/classical schemes, describe the details of their implementation, and discuss the quality of their results.
Archivos asociados
Licencia
Identificadores
Colecciones
Articulos(SEDE CENTRAL)
Articulos de SEDE CENTRAL
Articulos de SEDE CENTRAL
Citación
Clavero, Esteban Dario; Palma, Juliana Isabel; Direct mixed-quantum/classical computations of k(T). An analysis of the use of different coordinate systems; John Wiley & Sons; International Journal of Quantum Chemistry; 111; 7-8; 6-2011; 1773-1783
Compartir
Altmétricas