Ab initio modeling of Be–H and Zn–H complexes in Si
✍ Scribed by J. Coutinho; V.J.B. Torres; P.R. Briddon
- Publisher
- Elsevier Science
- Year
- 2003
- Tongue
- English
- Weight
- 188 KB
- Volume
- 340-342
- Category
- Article
- ISSN
- 0921-4526
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📜 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