ISSN:
0040-5744
Keywords:
Key words: 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 the ab 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 to J X–H are small, amounting only to about 1% for J Sn–H. For the geminal H–H coupling constants the relativistic corrections are numerically smaller than for J X–H, but in some cases relatively larger compared to the actual magnitude of J H–H. We also investigate the use of an effective one-electron spin–orbit Hamiltonian rather than the full H SO in the calculation of these corrections.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/s002140050181
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