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Pseudopotential calculations on Si2H6 and Si2H4

โœ Scribed by Alexander F. Sax


Publisher
John Wiley and Sons
Year
1985
Tongue
English
Weight
734 KB
Volume
6
Category
Article
ISSN
0192-8651

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โœฆ Synopsis


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.


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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

Ab initio coupled Hartree-Fock calculati
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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