On the structure and stability of singlet and triplet disilene and silylsilylene

Hans Lischka; Hans Joachim Köhler

doi:10.1016/0009-2614(82)83495-7

On the structure and stability of singlet and triplet disilene and silylsilylene

Hans Lischka, Hans Joachim Köhler

Chemistry and Biochemistry

Research output: Contribution to journal › Article › peer-review

73 Scopus citations

Abstract

Ab initio SCΓ calculations on the lowest singlet and triplet states of disilene and silylsilylene with extended basis sets including polarization functions are reported. The twisted orthogonal structure for triplet disilene treated so far in the literature corresponds to a saddle point of second order whereas the true minimum is represented by a twisted bent structure.

Original language	English
Pages (from-to)	467-471
Number of pages	5
Journal	Chemical Physics Letters
Volume	85
Issue number	4
DOIs	https://doi.org/10.1016/0009-2614(82)83495-7
State	Published - Jan 22 1982

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abstract = "Ab initio SCΓ calculations on the lowest singlet and triplet states of disilene and silylsilylene with extended basis sets including polarization functions are reported. The twisted orthogonal structure for triplet disilene treated so far in the literature corresponds to a saddle point of second order whereas the true minimum is represented by a twisted bent structure.",

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AB - Ab initio SCΓ calculations on the lowest singlet and triplet states of disilene and silylsilylene with extended basis sets including polarization functions are reported. The twisted orthogonal structure for triplet disilene treated so far in the literature corresponds to a saddle point of second order whereas the true minimum is represented by a twisted bent structure.

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