Bridged structures in multiply bonded silicon compounds: Disilyne, protonated disilyne and disilene

Hans Joachim Köhler, Hans Lischka

Research output: Contribution to journalArticlepeer-review

60 Scopus citations

Abstract

Ab initio SCF and electron correlation calculations are reported for the singlet ground state of the title compounds. These calculations confirm earlier findings that non-planar bridged Si2H2 is the most stable structure. For protonated disilyne (Si2H3+) a bridged D3h structure is the global mimimum. Two bridged structures of C2v and C2h symmetry are found in the case of disilene (Si2H4) which are only 14-17 kcal/mol above the D2h structure.

Original languageEnglish
Pages (from-to)33-40
Number of pages8
JournalChemical Physics Letters
Volume112
Issue number1
DOIs
StatePublished - Nov 23 1984

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