Nonadiabatic NO expansions for the ground state wave function of H{sub 2}{sup +}
Journal Article
·
· International Journal of Quantum Chemistry
- Heinrich-Heine-Universitaet Duesseldorf (Germany)
In this article, direct calculations of nonadiabatic NO expansions for the ground-state wave function of H{sub 2}{sup +} ae given, as predicted by Bishop and Cheung. Two methods are presented, i.e., an analogon to the Ahlrichs/Driessler procedure and a gradient method, both originally developed to calculate natural orbitals for two-electron systems. 7 refs., 4 tabs.
- Sponsoring Organization:
- USDOE
- OSTI ID:
- 457941
- Journal Information:
- International Journal of Quantum Chemistry, Journal Name: International Journal of Quantum Chemistry Journal Issue: 1 Vol. 51; ISSN IJQCB2; ISSN 0020-7608
- Country of Publication:
- United States
- Language:
- English
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