Theoretical ab initio SCF-CI study of the photochemical behavior of HN3 and related species
β Scribed by A. Sevin; J.P. Le Roux; B. Bigot; A. Devaquet
- Publisher
- Elsevier Science
- Year
- 1980
- Tongue
- English
- Weight
- 839 KB
- Volume
- 45
- Category
- Article
- ISSN
- 0301-0104
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π SIMILAR VOLUMES
The equilibrium geometry and hydrogen-bonding energy of the heterobiialide ion FHCl-have been calculated by ab initio SCF and hIRD CI methods using an A0 basis set of near Hartree-Fock quality. In the most stable (linear) conformation of this ion, the equilibrium F-Cl/F-H distances are predicted to
## Abstract __Ab initio__ complete active space selfβconsistent field (CASSCF) and the second order multireference MΓΈllerβPlesset calculations have been performed to examine the photochemical behavior of styrene upon the strong S~0~βS~2~ electronic excitation in the lowβlying excited states. The op