Artículos de revistas
The generator coordinate method for a reaction coordinate coupled to a harmonic oscillator bath
Fecha
1998-09-08Registro en:
Journal of Chemical Physics. Woodbury: Amer Inst Physics, v. 109, n. 10, p. 4028-4034, 1998.
0021-9606
10.1063/1.477002
WOS:000075719900035
2-s2.0-22244455073
WOS000075719900035.pdf
Autor
Universidade Federal de Santa Catarina (UFSC)
Universidade Estadual Paulista (Unesp)
Universidade de São Paulo (USP)
Institución
Resumen
This paper investigates the usefulness of the generator coordinate method (GCM) for treating the dynamics of a reaction coordinate coupled to a bath of harmonic degrees of freedom. Models for the unimolecular dissociation and isomerization process (proton transfer) are analyzed. The GCM results, presented in analytical form, provide a very good description and are compared to other methods Like the basis set method and multiconfiguration time dependent self-consistent field. (C) 1998 American Institute of Physics. [S0021-9606(98)50934-8].