Coupled pair functional, multiconfigurational second-order perturbation theory, and multireference CI methods have been applied in a calculation of the electron affinity of the oxygen molecule. The convergence of the theoretical result has been checked with respect to a systematic expansion of the o
An AB initio study of the electronic structure of C2O2
β Scribed by Nelson H.F. Beebe; John R. Sabin
- Publisher
- Elsevier Science
- Year
- 1974
- Tongue
- English
- Weight
- 492 KB
- Volume
- 24
- Category
- Article
- ISSN
- 0009-2614
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β¦ Synopsis
An ab initio LCGO MO SCF calculation using the Roothaan open-shell procedure was carried out on C202. The electronic structure and stability of the molecule is discussed.
π SIMILAR VOLUMES
The structure of the diboroxane H2B-O-BH2 has been studied by means of ab initio calculations at the MP4/6-311G\*\*// MP2/6-31 IG\*\* level. Two minima have been characterized on the potential energy surface (PES): one is of DEd symmetry, analogous to the isoelectronic allene molecule, and the other
Ab initio caIculatio~~ on the structure and geometry of the three isomers of NzH2 (Parzsdiimide, cifdiimide, and 1,ldihydrodiazine) were performed both on HT: and CI level using px..sLn basis sets with polarization functiotx The nuns uld cis isomers have singlet ground states; the tram isomer is fo