Ab initio calculations on three isomers of LiC2H2
✍ Scribed by Wolfgang Pewestorf; Jaroslav Koutecký
- Publisher
- Elsevier Science
- Year
- 1989
- Weight
- 500 KB
- Volume
- 54
- Category
- Article
- ISSN
- 0304-5102
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📜 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.
G2 ab initio calculations on all ABX three-membered rings ## Ž . TMRs that can be derived from cyclopropane by systematic substitution of the -CH groups by -NH or -O groups have been performed. Our results show 2 that the decrease in the A-B bond length as the electronegativity of X increases is