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Three‐Electron bonds. II. SS and SCL three‐electron bonds
Author(s) -
Clark Timothy
Publication year - 1982
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540030116
Subject(s) - chemistry , van der waals force , radical , ab initio , electron , crystallography , ab initio quantum chemistry methods , molecular orbital , computational chemistry , molecule , physics , organic chemistry , quantum mechanics
Ab initio molecular orbital calculations are reported for the H 2 SSH· and H 2 SCl· radicals and for the H 2 SClH +· radical cation. The two neutral species are found to be very weakly bound van der Waals' complexes, whereas the H 2 SClH +· radical cation is bound by 11.9 kcal mol −1 at MP 2/4‐31 G . The importance of charge in σ* radicals is discussed.
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