Classical chemical bonds and localised molecular orbitals: Part 2. The atomisation energy and bond energies of formaldehyde
β Scribed by Janet M. Holder; David Peters
- Publisher
- Elsevier Science
- Year
- 1979
- Tongue
- English
- Weight
- 515 KB
- Volume
- 56
- Category
- Article
- ISSN
- 0022-2860
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
Ab initio 3CF and SCP Cl caJcuJatjons ~4th Zhe STO-3C basis set have been pcrformcd in this study of the effect of jntramolccubr hydrogen bonding on n orbital cncrgjcs and n -r I?\* transition encrgiw in ,&hydroxyacrofcin. In the hydrogen bonded C, form, the n orbital is stabWed and the n -+ s\* tnn
## Abstract __Ab initio__ studies carried out at the MP2(full)/6β311+G(2df) and MP2(full)/augβccβpVTZβPP computational levels reveals that dinitrogen (N~2~) and cuprous halides (CuX, X = F, Cl, Br) form three types of systems with the sideβon and endβon coordination of N~2~: Nο£½Nο£ΏCuX (C~βv~), N~2~ο£ΏC