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<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...
Magnetic Effects and the Hartree-Fock Equation
The Hartree-Fock equations state that each electron in an atom or molecular system should move in a different potential. In some cases, particularly magnetic cases, this leads t...
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...
A scattering theoretic approach to scalar relativistic corrections on bonding
The atomic characteristics, which govern changes in bonding properties due to relativistic effects in heavy atoms, are identified from a scattering theoretic standpoint. It is s...
Model potentials for molecular calculations. I. The <i>sd</i>‐MP set for transition metal atoms Sc through Hg
Abstract Model potential parameters and valence orbitals were generated for the transition metal atoms Sc through Hg. Only the nd and ( n + 1) s valence electrons were treated e...
Publication Info
- Year
- 1979
- Type
- article
- Volume
- 65
- Issue
- 3
- Pages
- 537-541
- Citations
- 93
- Access
- Closed
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Identifiers
- DOI
- 10.1016/0009-2614(79)80287-0