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 interatomic force constants in H6Si2O7and the bulk modulus of α quartz and α cristobalite
✍ Scribed by M. D. Newton; M. O'Keeffe; G. V. Gibbs
- Publisher
- Springer-Verlag
- Year
- 1980
- Tongue
- English
- Weight
- 441 KB
- Volume
- 6
- Category
- Article
- ISSN
- 0342-1791
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