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 |
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Pages (from-to) | 467-471 |
Number of pages | 5 |
Journal | Chemical Physics Letters |
Volume | 85 |
Issue number | 4 |
DOIs | |
State | Published - Jan 22 1982 |