Ab initio calculations were performed for the three lowest lying states of HO:. The ground state was found to be a bend 3A" state. The fust excited 'A' state cannot appropriately be descriied by a single determinant, therefore a MC SCF calculation was employed.
Ab initio CI LCAO calculations of the lowest core-excited Σ resonant states of H−2
✍ Scribed by Johanna A. van der Hart; J.J.C. Mulder
- Publisher
- Elsevier Science
- Year
- 1979
- Tongue
- English
- Weight
- 372 KB
- Volume
- 61
- Category
- Article
- ISSN
- 0009-2614
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✦ Synopsis
The energy v&es of the Io\est "22 Feshbach resonzmce in rbe I l-15 eV region nre cafculnted m a rel~t~~ef~ smdI but carefully optimized ST0 basis set. ;\dd%ional information is obt.Gncd for the Z& rescxnant state. The dominnnt configuretions in the nsvefunctions are given.
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