Spin-orbit corrections to the indirect nuclear spin-spin coupling constants in XH4 (X = C, Si, Ge, and Sn) |
| |
Authors: | Sheela Kirpekar Hans Jørgen Aagaard Jensen Jens Oddershede |
| |
Affiliation: | (1) Department of Chemistry, Odense University, DK-5230 Odense M, Denmark |
| |
Abstract: | 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. |
| |
Keywords: | Indirect nuclear spin-spin coupling constants Spin-orbit corrections |
本文献已被 SpringerLink 等数据库收录! |
|