Fine-Structure Studies of Diatomic Molecules: Two-Electron Spin–Spin and Spin–Orbit Integrals
- 1 September 1969
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 51 (5), 2152-2170
- https://doi.org/10.1063/1.1672312
Abstract
The two‐electron integrals that contribute to the spin–spin and spin–orbit interactions in diatomic molecules are evaluated for wavefunctions constructed from Slater orbitals. For arbitrary combinations of quantum numbers, expressions are derived in tensor–operator form for all the one‐ and two‐center Coulomb, hybrid, and exchange terms that occur. An attempt is made in the analysis to maximize compatibility with some of the previous treatments of interelectronic repulsion integrals.Keywords
This publication has 25 references indexed in Scilit:
- One- and Two-Center Expansions of the Breit-Pauli HamiltonianJournal of Mathematical Physics, 1968
- Matrix Elements of Spin-Interaction OperatorsThe Journal of Chemical Physics, 1967
- A COMPARISON OF SPIN-ORBIT PARAMETERSCanadian Journal of Physics, 1967
- Effect of Spin—Orbit Interactions on the Zero-Field Splitting of the NH RadicalThe Journal of Chemical Physics, 1966
- General Solution for One-Center Zero-Field-Splitting IntegralsThe Journal of Chemical Physics, 1966
- Atomic Integrals with the Magnetic Dipole—Dipole OperatorThe Journal of Chemical Physics, 1966
- Calculation of Spin—Spin Interaction IntegralsThe Journal of Chemical Physics, 1964
- Theory of Spin-Orbit Coupling in Atoms. IIIPhysical Review B, 1964
- The anisotropy of the g -factor for polycyclic hydrocarbonsProceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences, 1964
- Two—Electron, One— and Two—Center IntegralsThe Journal of Chemical Physics, 1963