ISSN:
1432-2234
Keywords:
Indirect nuclear spin-spin coupling constants
;
Spin-orbit corrections
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
Summary Using the quadratic response function at theab initio SCF level of approximation we have calculated the relativistic corrections from the spin-orbit Hamiltonian,H SO, to the indirect nuclear spin-spin coupling constants of XH4 (X = C, Si, Ge, and Sn). We find that the spin-orbit contributions toJ X-H are small, amounting only to about 1% forJ Sn-H. For the geminal H-H coupling constants the relativistic corrections are numerically smaller than forJ X-H, but in some cases relatively larger compared to the actual magnitude ofJ H-H. We also investigate the use of an effective one-electron spin-orbit Hamiltonian rather than the fullH SO in the calculation of these corrections.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF02329240
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