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Electronic Properties of Disilane: An ab initio Calculation
Author(s) -
Romero A.H.,
Kiwi M.,
Ramírez R.
Publication year - 2002
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/1521-3951(200204)230:2<391::aid-pssb391>3.0.co;2-m
Subject(s) - disilane , ab initio , reactivity (psychology) , excited state , chemistry , silylation , computational chemistry , ground state , rotation (mathematics) , crystallography , molecular physics , atomic physics , silicon , physics , organic chemistry , catalysis , geometry , medicine , alternative medicine , pathology , mathematics
We calculate from first principles the electronic ground and excited state, geometrical and vibrational properties of the staggered and eclipsed disilane (Si 2 H 6 ) conformations. We find that, due to the rotation of a silyl group around the Si–Si axis, significant changes of the physical properties are induced. Therefore, depending on the conformation, the reactivity of disilane may be strongly altered.