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Improved <i>a</i> <i>b</i> <i>i</i> <i>n</i> <i>i</i> <i>t</i> <i>i</i> <i>o</i> effective potentials for Ar, Kr, and Xe with applications to their homonuclear dimers
Effective core potentials for the Ar, Kr, and Xe atoms derived from numerical Hartree–Fock and Dirac–Hartree–Fock wave functions are applied in SCF and CI calculations of homonu...
<i>A</i> <i>b</i> <i>i</i> <i>n</i> <i>i</i> <i>t</i> <i>i</i> <i>o</i> effective spin-orbit operators for use in atomic and molecular structure calculations. Results for CH, OH, SiH, CO+, CO, and SiO
A b initio effective spin-orbit operators, based on relativistic effective core potentials, are used to determine the spin-orbit coupling constants for CH(X 2Πr), OH(X 2Πi), SiH...
<i>A</i> <i>b</i> <i>i</i> <i>n</i> <i>i</i> <i>t</i> <i>i</i> <i>o</i> effective core potentials including relativistic effects. V. SCF calculations with ω–ω coupling including results for Au2+, TlH, PbS, and PbSe
A b initio self-consistent field calculations are reported for a series of diatomic molecules using relativistic effective core potentials (REP) and basis sets appropriate for ω...
Relativistic effects in <i>a</i> <i>b</i> <i>i</i> <i>n</i> <i>i</i> <i>t</i> <i>i</i> <i>o</i> effective core potential studies of heavy metal compounds. Application to HgCl2, AuCl, and PtH
A method is described for obtaining l-dependent relativistic effective core potentials (ECPs) from Dirac–Fock self-consistent field atomic wave functions. These potentials are d...
Approximate relativistic corrections to atomic radial wave functions*
The mass-velocity and Darwin terms of the one-electron-atom Pauli equation have been added to the Hartree-Fock differential equations by using the HX formula to calculate a loca...
Publication Info
- Year
- 1981
- Type
- article
- Volume
- 81
- Issue
- 1
- Pages
- 70-74
- Citations
- 148
- Access
- Closed
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Identifiers
- DOI
- 10.1016/0009-2614(81)85329-8