Variational time-dependent Hartree--Fock calculations. III. Potential curves for two-electron molecular systems

Journal Article · Wed Sep 15 04:00:00 EDT 1976 · J. Chem. Phys.; (United States)

DOI:https://doi.org/10.1063/1.433393· OSTI ID:7266877

Stewart, R F; Watson, D K; Dalgarno, A

Time-dependent Hartree--Fock calculations of excitation energies, oscillator strengths, and related properties are reported for the molecules H/sub 2/ and HeH/sup +/. For a wide range of internuclear separations, the results are in accord with more refined comparison data. The comparison demonstrates that the time-dependent Hartree--Fock method yields accurate molecular properties over a range of internuclear distances. (AIP)

• Research Organization: Center for Astrophysics, Harvard College Observatory and Smithsonian Astrophysical Observatory, Cambridge, Massachusetts 02138
• OSTI ID: 7266877
• Journal Information: J. Chem. Phys.; (United States), Journal Name: J. Chem. Phys.; (United States) Vol. 65:6; ISSN JCPSA
• Country of Publication: United States
• Language: English

Related Subjects

640302* -- Atomic
Molecular & Chemical Physics-- Atomic & Molecular Properties & Theory
74 ATOMIC AND MOLECULAR PHYSICS
CRYOGENIC FLUIDS
ELECTRONIC STRUCTURE
ELEMENTS
ENERGY
FLUIDS
HARTREE-FOCK METHOD
HELIUM COMPOUNDS
HELIUM HYDRIDES
HYDRIDES
HYDROGEN
HYDROGEN COMPOUNDS
MATHEMATICAL MODELS
MOLECULAR MODELS
NONMETALS
OSCILLATOR STRENGTHS
POTENTIAL ENERGY
RARE GAS COMPOUNDS