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An ab initio study of Si3 protonation

✍ Scribed by A. Largo-Cabrerizo

Publisher: Elsevier Science
Year: 1988
Tongue: English
Weight: 403 KB
Volume: 147
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(88)80227-6

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✦ Synopsis

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 ground state of SisH+, the 'A' state lying 2 kcal/mol below the 'B2 state at fourth order in Meller-Plesset perturbation theory. The proton affinity of Si3 is estimated to be 200 kcal/mol.

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