The contribution of molecular vibrations to calculated spin-spin coupling constants: A comparison of different commonly-used methods

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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 int...

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Autores principales: Facelli, J.C., Contreras, R.H., Scuseria, G.E., Engelmann, A.R.
Formato: JOUR
Acceso en línea:http://hdl.handle.net/20.500.12110/paper_00222860_v57_nC_p299_Facelli
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Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
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spelling todo:paper_00222860_v57_nC_p299_Facelli2023-10-03T14:30:40Z The contribution of molecular vibrations to calculated spin-spin coupling constants: A comparison of different commonly-used methods Facelli, J.C. Contreras, R.H. Scuseria, G.E. Engelmann, A.R. 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. Fil:Facelli, J.C. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:Contreras, R.H. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:Scuseria, G.E. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:Engelmann, A.R. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar http://hdl.handle.net/20.500.12110/paper_00222860_v57_nC_p299_Facelli
institution Universidad de Buenos Aires
institution_str I-28
repository_str R-134
collection Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
description 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.
format JOUR
author Facelli, J.C.
Contreras, R.H.
Scuseria, G.E.
Engelmann, A.R.
spellingShingle 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
author_facet Facelli, J.C.
Contreras, R.H.
Scuseria, G.E.
Engelmann, A.R.
author_sort Facelli, J.C.
title The contribution of molecular vibrations to calculated spin-spin coupling constants: A comparison of different commonly-used methods
title_short The contribution of molecular vibrations to calculated spin-spin coupling constants: A comparison of different commonly-used methods
title_full The contribution of molecular vibrations to calculated spin-spin coupling constants: A comparison of different commonly-used methods
title_fullStr The contribution of molecular vibrations to calculated spin-spin coupling constants: A comparison of different commonly-used methods
title_full_unstemmed The contribution of molecular vibrations to calculated spin-spin coupling constants: A comparison of different commonly-used methods
title_sort contribution of molecular vibrations to calculated spin-spin coupling constants: a comparison of different commonly-used methods
url http://hdl.handle.net/20.500.12110/paper_00222860_v57_nC_p299_Facelli
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