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