Study on the analytical potential energy function for C2, C2+ and C2−
✍ Scribed by R. Wang; Z.H. Zhu; C.L. Yang
- Book ID
- 114141637
- Publisher
- Elsevier Science
- Year
- 2001
- Tongue
- English
- Weight
- 102 KB
- Volume
- 571
- Category
- Article
- ISSN
- 0166-1280
No coin nor oath required. For personal study only.
📜 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
The successive C-H bond dissociation energies of CH,, &Hz. C2H4, and H&O (ketene) are determined using large basis sets and a high level of correlation treatment. For CHI, C2H2, and C2H4 the computed values are in excellent agreement with experiment. Using our results we recommend 107.9 +2.0 and 96.