Ab initio calculations on the lowest singlet and triplet surfaces for CSiF2
β Scribed by A.C. Hopkinson; M.H. Lien; I.C. Csizmadia
- Publisher
- Elsevier Science
- Year
- 1984
- Tongue
- English
- Weight
- 442 KB
- Volume
- 109
- Category
- Article
- ISSN
- 0009-2614
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β¦ Synopsis
Ab initio motecufar orbital cakulations on isomers with the molecular formula CSiFz arc reported at the 3-21G//3-21G and 6-3 lG*//3-21G ievefs of theory for both the sir&et and triplet energy surfaces wd the results are compared wit11 those for the CSifia surfzrces.
π SIMILAR VOLUMES
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.
For the % 'B,, g 'A, and 6 ' B, electronic states of the NH,+ molecular ion we have calculated ab initio points on the potential energy surfaces using a complete second-order configuration interaction calculation for the six valence electrons. For the % and fi states the rotation-vibration energies