Ab initio MO calculations on the electronics structures of H2S+ and H2O+
β Scribed by H. Sakai; S. Yamabe; T. Yamabe; K. Fukui; H. Kato
- Publisher
- Elsevier Science
- Year
- 1974
- Tongue
- English
- Weight
- 537 KB
- Volume
- 25
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
## Several properties of Hz0 molecule are evaluated by employing fairly accurate wavefunctions of SCF and C-1. type and the results are compared with experiments.
The clustcrmg energcs of the reactlons, H(M)'+ 11 -H(U): (Xl = CO and Nz), were cnlculntcd by nb lnltlo smgle configuration LCAO SCF MO and SCEP methods The calculated energws axe III good agreement wtth the experImental enthalpies
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