Variational time-dependent Hartree–Fock calculations. III. Potential curves for two-electron molecular systems
- 15 September 1976
- journal article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 65 (6) , 2104-2111
- https://doi.org/10.1063/1.433393
Abstract
Time‐dependent Hartree–Fock calculations of excitation energies, oscillator strengths, and related properties are reported for the molecules H2 and HeH+. 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.Keywords
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