INVESTIGADORES
LEDESMA Ana Estela
artículos
Título:
Scaled Quantum Mechanical Force Fields for the CF3SX Molecules
Autor/es:
A. E. LEDESMA; S. A. BRANDÁN; E. L. VARETTI; A. BEN ALTABEF
Revista:
Z. Anorg. Allg. Chem.
Referencias:
Año: 2007 vol. 633 p. 1500 - 1505
Resumen:
Density functional theory calculations at different levels
of theory were performed on the molecules of the series CF3SX
(X H, F, Cl, Br, I) in order to obtain their optimized geometric
parameters and conformations, the wavenumbers corresponding to
the normal modes of vibrations and the associated force constants.
The obtained force fields were transformed to local symmetry coordinates
and scaled to reproduce the experimental wavenumbers.Density functional theory calculations at different levels
of theory were performed on the molecules of the series CF3SX
(X H, F, Cl, Br, I) in order to obtain their optimized geometric
parameters and conformations, the wavenumbers corresponding to
the normal modes of vibrations and the associated force constants.
The obtained force fields were transformed to local symmetry coordinates
and scaled to reproduce the experimental wavenumbers.3SX
(X H, F, Cl, Br, I) in order to obtain their optimized geometric
parameters and conformations, the wavenumbers corresponding to
the normal modes of vibrations and the associated force constants.
The obtained force fields were transformed to local symmetry coordinates
and scaled to reproduce the experimental wavenumbers. H, F, Cl, Br, I) in order to obtain their optimized geometric
parameters and conformations, the wavenumbers corresponding to
the normal modes of vibrations and the associated force constants.
The obtained force fields were transformed to local symmetry coordinates
and scaled to reproduce the experimental wavenumbers.
