Name
Title | ||
|---|---|---|
Correlated response calculations of the spin-orbit interaction contribution to nuclear spin-spin couplings |
Abstract | ||
|---|---|---|
We present nb initio perturbation calculations of the electronic spin-orbit interaction contributions to indirect spin-spin coupling tensors using linear and quadratic response methods. The effects of both the Fermi-contact: and the spin-dipole interactions as well as the one- and two-electron spin-orbit interactions are considered for the (1)J(HX) and (2)J(HH) couplings in the H2X (X = O, S, Se, and Te) and HX (X = F, Cl, Br, and I) systems using nonrelativistic multiconfiguration self-consistent-field reference states. Novel second-order spin-orbit-induced contributions to the J tensors due to the magnetic-field dependence of the spin-orbit Hamiltonian are introduced and formulated as linear response functions. Calculations of these contributions are reported for the (2)J(HH) coupling tensors in the H2X systems. (C) 1999 John Wiley & Sons, Inc. |
Year | DOI | Venue |
|---|---|---|
1999 | 10.1002/(SICI)1096-987X(199909)20:12<1314::AID-JCC12>3.0.CO;2-0 | JOURNAL OF COMPUTATIONAL CHEMISTRY |
Keywords | Field | DocType |
ab initio calculations,relativistic effects,spin-orbit coupling,NMR spectroscopy,spin-spin coupling | Ab initio quantum chemistry methods,Spin-½,Tensor,Hamiltonian (quantum mechanics),Relativistic quantum chemistry,Computational chemistry,Chemistry,Spin (physics),Ab initio,Spin–orbit interaction | Journal |
Volume | Issue | ISSN |
20 | 12 | 0192-8651 |
Citations | PageRank | References |
2 | 1.46 | 1 |
Authors | ||
3 | ||
Name | Order | Citations | PageRank |
|---|---|---|---|
| Juha Vaara | 1 | 2 | 1.46 |
| Kenneth Ruud | 2 | 3 | 2.52 |
| Olav Vahtras | 3 | 3 | 2.59 |