Relativistic Effects in Diatomic Molecules: Evaluation of One-Electron Integrals
- 1 August 1970
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 53 (3) , 1052-1059
- https://doi.org/10.1063/1.1674096
Abstract
One‐ and two‐center matrix elements over the kinetic‐energy‐shift, the spin–orbit, the Dirac, and the Fermi‐contact operators are evaluated for arbitrary combinations of Slater orbitals. The analysis is compatible with previous treatments of the two‐electron Breit–Pauli operators.Keywords
This publication has 8 references indexed in Scilit:
- Orbit–Orbit Integrals for Diatomic MoleculesThe Journal of Chemical Physics, 1969
- Fine-Structure Studies of Diatomic Molecules: Two-Electron Spin–Spin and Spin–Orbit IntegralsThe Journal of Chemical Physics, 1969
- Relativistic Effect and Nonconservative Spin–Orbital Forces in the Radiative Transition of MoleculesThe Journal of Chemical Physics, 1968
- Study of Two-Center Integrals Useful in Calculations on Molecular Structure. V. General Methods for Diatomic Integrals Applicable to Digital ComputersThe Journal of Chemical Physics, 1964
- Irreducible Tensor Expansion of Solid Spherical Harmonic-Type Operators in Quantum MechanicsJournal of Mathematical Physics, 1964
- Evaluation of Molecular Integrals by Solid Spherical Harmonic ExpansionsThe Journal of Chemical Physics, 1962
- The ground state of the hydrogen molecule on the basis of relativistic quantum mechanics with the aid of the Wang wave functionActa Physica Academiae Scientiarum Hungaricae, 1961
- Formulas and Numerical Tables for Overlap IntegralsThe Journal of Chemical Physics, 1949