A Multireference Configuration Interaction Investigation of the Excited-State Energy Surfaces of Fluoroethylene (C 2 H 3 F)
✍ Scribed by Barbatti, Mario; Aquino, Adélia J. A.; Lischka, Hans
- Book ID
- 126184850
- Publisher
- American Chemical Society
- Year
- 2005
- Tongue
- English
- Weight
- 259 KB
- Volume
- 109
- Category
- Article
- ISSN
- 1089-5639
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## Multiconfiiuration SCF and multircferenoe Cl calculations have been performed for the Hz0 molecule in a double-zeta basis for four symmetric geometries, for comparison with fult CI results Unlike single-reference results. the energy errors are almost independent of geometry. allowing unbxased t
Ab initio MO calculations have been performed for neutral and cationic CzHzFz structures. Olefinic and carbene structures are investigated for the neutral isomers, while olefinic, carbene, and fluoronium-type cations are found. Stability orders and rotational barriers are discussed in terms of orbit