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Abstract:

The different methods commonly used to determine vibrational corrections to the calculated coupling constants, J, are compared, with reference to the HD and HF molecules. Calculations are carried out using ab initio and semi-empirical FPT INDO methods. It is found that the dependence of J on the interatomic distance given by the FPT INDO method is in marked disagreement with that predicted by ab initio methods. It is also found that vibrational corrections depend strongly on the method of vibrational averaging employed. The results display the need for experiments to determine the dependence of coupling constants on interatomic distances. © 1979.

Registro:

Documento: Artículo
Título:The contribution of molecular vibrations to calculated spin-spin coupling constants: A comparison of different commonly-used methods
Autor:Facelli, J.C.; Contreras, R.H.; Scuseria, G.E.; Engelmann, A.R.
Filiación:Departamento de Física, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Ciudad Universitaria, Pabellon I, 1428 Buenos Aires, Argentina
Año:1979
Volumen:57
Número:C
Página de inicio:299
Página de fin:303
DOI: http://dx.doi.org/10.1016/0022-2860(79)80255-0
Título revista:Journal of Molecular Structure
Título revista abreviado:J. Mol. Struct.
ISSN:00222860
CODEN:JMOSB
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00222860_v57_nC_p299_Facelli

Referencias:

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Citas:

---------- APA ----------
Facelli, J.C., Contreras, R.H., Scuseria, G.E. & Engelmann, A.R. (1979) . The contribution of molecular vibrations to calculated spin-spin coupling constants: A comparison of different commonly-used methods. Journal of Molecular Structure, 57(C), 299-303.
http://dx.doi.org/10.1016/0022-2860(79)80255-0
---------- CHICAGO ----------
Facelli, J.C., Contreras, R.H., Scuseria, G.E., Engelmann, A.R. "The contribution of molecular vibrations to calculated spin-spin coupling constants: A comparison of different commonly-used methods" . Journal of Molecular Structure 57, no. C (1979) : 299-303.
http://dx.doi.org/10.1016/0022-2860(79)80255-0
---------- MLA ----------
Facelli, J.C., Contreras, R.H., Scuseria, G.E., Engelmann, A.R. "The contribution of molecular vibrations to calculated spin-spin coupling constants: A comparison of different commonly-used methods" . Journal of Molecular Structure, vol. 57, no. C, 1979, pp. 299-303.
http://dx.doi.org/10.1016/0022-2860(79)80255-0
---------- VANCOUVER ----------
Facelli, J.C., Contreras, R.H., Scuseria, G.E., Engelmann, A.R. The contribution of molecular vibrations to calculated spin-spin coupling constants: A comparison of different commonly-used methods. J. Mol. Struct. 1979;57(C):299-303.
http://dx.doi.org/10.1016/0022-2860(79)80255-0