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Three electron bonds. I. The H 2 SSH 2 + radical cation
Author(s) -
Clark Timothy
Publication year - 1981
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.540020307
Subject(s) - mndo , ab initio , chemistry , molecular orbital , bond dissociation energy , dissociation (chemistry) , computational chemistry , electron , radical ion , ab initio quantum chemistry methods , gaussian orbital , bond length , ion , crystallography , molecule , physics , crystal structure , organic chemistry , quantum mechanics
Ab initio molecular orbital calculations are reported for H 2 S, its radical cation, and the H 2 SSH 2 +radical cation. At the MP 2/4‐31G level the SS three‐electron bond is 2.85 Å long, and has a dissociation energy of 31.2 kcal mole −1 . The performance of MNDO semiempirical molecular orbital theory is compared with the ab initio results.