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
Ab initio calculation of the vibrational modes of SiH4, H2SiO, Si10H16, and Si10H14O
✍ Scribed by Gaál-Nagy, Katalin; Canevari, Giulia; Onida, Giovanni
- Book ID
- 111677348
- Publisher
- Institute of Physics
- Year
- 2008
- Tongue
- English
- Weight
- 904 KB
- Volume
- 20
- Category
- Article
- ISSN
- 0953-8984
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📜 SIMILAR VOLUMES
Phenyl isonitrile reacls with trialkylboron compounds in ether at room temperature to yield ti new boron-nitrogen heterocycle, viz. 2,S-diboradihydropyra/.inc (I).
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
High-resolution (0.05 eV) Si 2p pre-edge photoabsorption spectra of SiH,, SiD,, S&H6 and S&Ha have been recorded. The spectra show a large number of peaks due to Si 2pdRydberg transitions, along with rich vibrational structure. The spectrum of SiD4 has been very useful in determining the exact posit