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An ab Initio Study of the Photochemical Decomposition of 3,3-Dimethyldiazirine

✍ Scribed by Bernardi, Fernando; Olivucci, Massimo; Robb, Michael A.; Vreven, Thom; Soto, Juan


Book ID
126927837
Publisher
American Chemical Society
Year
2000
Tongue
English
Weight
179 KB
Volume
65
Category
Article
ISSN
0022-3263

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An ab initio study of Si3 protonation
✍ A. Largo-Cabrerizo πŸ“‚ Article πŸ“… 1988 πŸ› Elsevier Science 🌐 English βš– 403 KB

An ab initio study of the low-lying states of protonated Sis was carried out at the HF/6-31G\*\* level. Five states were studied: 'A, ( I), 'A, (2), 'C+, 'A' and 'B,. 'A,(2) and 'Z+ were found to he transition states at the Hanree-Foek level. 'A' and 'B2 are the two possible candidates for the groun