Artículo
Thomas-Reiche-Khun populations in X-CH3 and X-C2H5 series of molecules
Fecha de publicación:
09/2000
Editorial:
Elsevier Science
Revista:
Chemical Physics
ISSN:
0301-0104
Idioma:
Inglés
Tipo de recurso:
Artículo publicado
Clasificación temática:
Resumen
Calculations of nuclear electric shieldings, equivalent to dipole moment geometric derivatives, and related to atomic polar tensors, are presented for X-CH3 and X-C2H5 molecules with X = NH2, OH and F. The electric shielding tensors satisfy a constraint for the electrostatic equilibrium, i.e., the mixed length-acceleration Thomas-Reiche-Khun sum rule, which gives important indications on the reliability of theoretical predictions of IR intensities and leads to the definition of atomic populations. Numerical evidence was found for the additivity and transferability of atomic populations, within the X-substituted alkane series. (C) 2000 Elsevier Science B.V.
Palabras clave:
Atomic Populations
,
Nuclear Electric Shieldings
,
Polar Tensors
Archivos asociados
Licencia
Identificadores
Colecciones
Articulos(IFIBA)
Articulos de INST.DE FISICA DE BUENOS AIRES
Articulos de INST.DE FISICA DE BUENOS AIRES
Citación
Zitto, Miguel Eduardo; Caputo, Maria Cristina; Ferraro, Marta Beatriz; Lazzeretti, Paolo; Thomas-Reiche-Khun populations in X-CH3 and X-C2H5 series of molecules; Elsevier Science; Chemical Physics; 259; 1; 9-2000; 1-9
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