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Details for article 20 of 20 found articles
| Title: |
Vibrational and thermal averaging of the indirect nuclear spin-spin coupling constants of CH4, SiH4, GeH4 and SnH4 |
| Author: |
KIRPEKAR, SHEELA ENEVOLDSEN, THOMAS ODDERSHEDE, JENS RAYNES, WILLIAM T. |
| Appeared in: |
Molecular physics |
| Paging: | Volume 91 (1997) nr. 5 pages 897-907 |
| Year: |
1997-08-10 |
| Contents: |
The effects of nuclear motion on the indirect nuclear spin-spin coupling constants of CH4, SiH4, GeH4 and SnH4 were calculated up to first order in the normal coordinates. We report the random-phase approximation, multiconfigurational linear response and second-order polarization propagator calculations of the zero-point rovibrational corrections, as well as the temperature dependence of both one-bond and two-bond coupling constants. We find that the random-phase approximation overestimates the zero-point corrections. The results demonstrate that rovibrational corrections are as important as the non-contact terms and must be included in accurate determinations of indirect nuclear spin-spin coupling constants of these molecules. |
| Publisher: |
Taylor & Francis |
| Source file: |
Elektronische Wetenschappelijke Tijdschriften |
Details for article 20 of 20 found articles
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