Ab initio molecular orbital calculation of the interatomic potential and force constants in silicon oxynitride glass
β Scribed by Morio Murakami; Sumio Sakka
- Book ID
- 115986259
- Publisher
- Elsevier Science
- Year
- 1988
- Tongue
- English
- Weight
- 619 KB
- Volume
- 101
- Category
- Article
- ISSN
- 0022-3093
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## Abstract The ^11^B and ^2^H spinβlattice relaxation times, __T~1~__, were measured for sodium cyanoborohydride (BH~3~CN^β^) and sodium cyanoborodeuteride (BD~3~CN^β^) in methanolβethylene glycol solution as a function of temperature. Both ^11^B and ^2^H __T__~1~ minima were observed, yielding ^1
Using a gaussian Lobe basis set nearly cquivalcnt to the double-zeta Sl;lter type orbital basis set, the principal force constants and rhe derivatives of the electric dipole moment are nIcuIated. The force constants are found to be in scltisktory agreement with csperimentol
A common approximation used in ab initio molecular orbital calculations assumes that the changes in energy due to use of a larger basis set (as in the inclusion of polarization orbitals) and to allowance for electron correlation are additives. Thus, small basis sets may be used for correlated ab ini