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.
The three isomers of Si2H5+
β Scribed by Georges Trinquier
- Publisher
- Elsevier Science
- Year
- 1992
- Tongue
- English
- Weight
- 143 KB
- Volume
- 188
- Category
- Article
- ISSN
- 0009-2614
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π SIMILAR VOLUMES
## Abstract Chemical bonding in the isomers of the formally triply bonded Si~2~H~2~ system are studied from the point of view of electron localization function (ELF) bond basin populations and atomsβinmolecules (AIM) delocalization indices. Calculation carried out at the B3LYP/6β31 + G(d,p) and MP2
Si6H6( g) is treated as an equilibrium mixture of three isomers using recent advanced ab initio data. It is shown that equimolarity of hexasilaprismane with hexasilabenzene (lying 41 kJ/mol higher in potential energy) is reached at a temperature of 340 K while the third isomer (hexasila-Dewar benzen
The three title compounds are found to form stable negatively charged states. Si2H2 exhibits two anion states (2A s and 2Bs) corresponding to adiabatic electron affinities (EAs) of 1.76 and 1.23 eV. Si2H3 has two stable anion states ( tA and 3A) associated with EAs of 2.20 and I. 17 eV. Disilene sho
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