The C2F2O potential energy surface: a computational study
β Scribed by E Lewars
- Book ID
- 114141816
- Publisher
- Elsevier Science
- Year
- 2002
- Tongue
- English
- Weight
- 391 KB
- Volume
- 579
- Category
- Article
- ISSN
- 0166-1280
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π SIMILAR VOLUMES
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
At the correlation-consistent polarized-valence quadruple-zeta complete active space self-consistent field second-order configuration interaction level of ab initio theory (cc-pVQZ CASSCF-SOCI), we calculated 129 points on the ground electronic state potential energy surface of the water dication H(