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Ab initio MO calculations on the electronics structures of H2S+ and H2O+

✍ 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

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Electronic and geometrical structure of
✍ Fabien Gatti; Nathalie Berthe-Gaujac; Isabelle Demachy; FranΓ§ois Volatron πŸ“‚ Article πŸ“… 1995 πŸ› Elsevier Science 🌐 English βš– 421 KB

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