Bridged structures in multiply bonded silicon compounds: Disilyne,protonated disilyne and disilene |
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Authors: | Hans-Joachim Köhler Hans Lischka |
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Institution: | Organisations- und Rechenzentrum der Karl-Marx-Universität Leipzig, DDR-7010 Leipzig, German Democratic Republic;Institut für Theoretische Chemie und Strahlenchemie, Universität Wien, A-1090 Vienna, Austria |
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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. |
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