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Relativistic four-component calculations of indirect nuclear spin-spin couplings in MH[sub 4] (M=C, Si, Ge, Sn, Pb) and Pb(CH[sub 3])[sub 3]H.
- Source :
-
Journal of Chemical Physics . 2/22/2000, Vol. 112 Issue 8. 5 Charts. - Publication Year :
- 2000
-
Abstract
- Relativistic four-component random phase approximation (RPA) calculations of indirect nuclear spin-spin coupling constants in MH[sub 4] (M=C, Si, Ge, Sn, Pb) and Pb(CH[sub 3])[sub 3]H are presented. The need for tight s-functions also in relativistic four-component calculations is verified and explained, and the effect of omission of (SS-LL) and (SS-SS) two-electron integrals is investigated. Already in GeH[sub 4] we see a relativistic increase in the coupling constant by 12%, and for PbH[sub 4] the effect is a 156% increase for the one-bond coupling. Large relativistic effects are also computed for the two-bonds couplings. We find that the relativistic effects on the one-bond couplings are mainly due to scalar relativistic factors rather than spin-orbit corrections. © 2000 American Institute of Physics. [ABSTRACT FROM AUTHOR]
- Subjects :
- *RELATIVITY (Physics)
*COUPLING constants
Subjects
Details
- Language :
- English
- ISSN :
- 00219606
- Volume :
- 112
- Issue :
- 8
- Database :
- Academic Search Index
- Journal :
- Journal of Chemical Physics
- Publication Type :
- Academic Journal
- Accession number :
- 4412383
- Full Text :
- https://doi.org/10.1063/1.480504