A comparative study of vibrational SCF and CI wavefunctions and expectation values
โ Scribed by Harrell Sellers
- Publisher
- Elsevier Science
- Year
- 1983
- Tongue
- English
- Weight
- 826 KB
- Volume
- 92
- Category
- Article
- ISSN
- 0022-2860
No coin nor oath required. For personal study only.
๐ SIMILAR VOLUMES
The geometrical parameters for SnX, (X = Cl, Br, 1) and SnXl have been optimized at the SCF and CI levels using non-empirical pseudopotentials and a basis set of double-zeta plus polarization quality. For the neutral molecules the geometrical parameters are in agreement with the experimental values,
Various electronically excited states of pyrrole have been studied by ab initio SCF and CI calculations including rr -. n\* and zr -Rydberg excitatiorz Optically allowed vaIenc= type transitions are found at energies higher Thea 65 eV\_ whereas all the Iower singIet states are of Rydberg type. In ad
## Deparrtmrr of Cimrrsrry lllrrrors hrsrrrttre of Teclrrrolo~ Ciwago flimors 60616 USA Recctrcd 10 Scprembcr 1981 Scli<onswent ticld viirat~onal energy clgenvahws arc rcportcd for a model tircc-mode system consldered prcvlously by Nord et al These egenvzdues and those irom coniiiurarlon mteractlo