Ab initio MRD-CI potential surfaces for the low-lying states of the NH+2 molecular ion
β Scribed by Sigrid D. Peyerimhoff; Robert J. Buenker
- Publisher
- Elsevier Science
- Year
- 1979
- Tongue
- English
- Weight
- 833 KB
- Volume
- 42
- Category
- Article
- ISSN
- 0301-0104
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Potential curves for the X 2~g, A 2~u, B 2 C: and C 2x; electronic states of BO2 were calculated at ab initio SCF RHF and confiiuration Interaction (CI) level. The results obtained are consistent with a linear molecular model for all states considered. The calculated structural parameters and transi
## Abstract The lowβlying isomers of the P~6~ species are investigated at various levels of calculations, ranging from MP2/6β31G(d) to CCSD(T) in tripleβzeta basis set involving polarization functions up to f. In addition to the five possible normalβvalent isomers, which obey the octet rules, sever