Local pseudopotential calculations have been performed for the ground state of disilane as well as for the lowest singlet and triplet states of disilene and silylsilylene. Comparison with all-electron calculations shows good agreement for geometries and relative stabilities.
The electron affinities of Si2H2, Si2H3, and Si2H4
โ Scribed by Josef Kalcher; Alexander F. Sax
- Publisher
- Elsevier Science
- Year
- 1992
- Tongue
- English
- Weight
- 264 KB
- Volume
- 192
- Category
- Article
- ISSN
- 0009-2614
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โฆ Synopsis
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 shows a remarkably high adiabatic EA of 1.03 eV, but this electron attachment energy is very sensitive to the out-of-plane bending of the molecule.
๐ SIMILAR VOLUMES
Ab initio SCF calculations using several basis sets have been performed on a number of structural isomers of Si2H 2 and Si2H4. and their nature of bonding has been studied on the basis of bond index, valency and localized molecular orbitals (LMOs). Excepting the transition states, the stability of t
Ab initio coupled Hartree-Fock perturbation theory (CHFPT) using large, flexible bases of gaugeless Gaussian orbitals is used to calculate the %i chemical shielding tensors, o,,, of SiH4, Si2H6, SiZH4 and Hr.Si0.'Si2H4 is deshielded with respect to SiH, by an average of 134 ppm and the range of prin