Geometries and relative energies of the lowest singlet and triplet states of disilene and sllylsilylene have been investigated using ab initio SCF and CI methods. At the most reliable level of theory employed, singlet disdene is predicted to be S-10 kcal/mol more stable than singlet silylsilylene.
On the structure and stability of singlet and triplet disilene and silylsilylene
✍ Scribed by Hans Lischka; Hans-Joachim Köhler
- Publisher
- Elsevier Science
- Year
- 1982
- Tongue
- English
- Weight
- 289 KB
- Volume
- 85
- Category
- Article
- ISSN
- 0009-2614
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✦ Synopsis
Ab m111o SCT calcular~ons on the lowest smgkt and rrlplct st~11es of dadene and sdyldylene uwh atended bssls SCIS mcludmg polarrzatlon funcrlons are reported The rwsted orthogoxd structure for trlplct dlsdenc treated so far m the hterature corresponds to 3 uddls pouu of second order \hhcrcas the true mmunum IS represented by a twstcd bent structure
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Density functional calculations (B3LYP/6-31G\*) have been results of these calculations, when compared to those obtained with more sophisticated multi-determinant calcu-carried out for cyclopropanone and the singlet and triplet electronic states of oxyallyl, as well as for several bicyclic lations p
Data on the rate of triplet-triplet energy transfer to stilbenes are reinterpreted in terms of the overlap of the TI H So transition bands in the sensitizer and acceptor. So-called 'non-vertical" excitation follows closely the Franck-Condon probabilities in the spectra, the "phantom triplet" being i
Vanous stationary pomts on the 'A' and 'A" potential energy surfaces (PES) of the B2H radical and the 'A', 3A', 'A", and 'A" PES of the &H-anion are discussed The ground state electron affinity of S12H IS calculated larger than 200 kJ/mol The vast maJonty of the stationary points are strongly non-li