The vibrational spectrum of H4SiO4 calculated using ab initio molecular orbital methods
β Scribed by Wagner B. De Almeida; Patrick J. O'Malley
- Publisher
- Elsevier Science
- Year
- 1991
- Tongue
- English
- Weight
- 314 KB
- Volume
- 246
- Category
- Article
- ISSN
- 0022-2860
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
Among some 2-substituted 4H-1,3,2-benzodioxaphosphorin 2-sulfides, the 2-OMe derivative has the sulfur atom mainly in the quasiequatorial position. On the other hand, the conformation in which the sulfur is quasiaxial is favored in the 2-NHMe and 2-Et derivatives. We have done ab initio molecular or
The crucial role of including d-orbital in predicting geometries of molecuies containing second row atoms in the usual ntom-centred LCAO MO ab initio method is critically discussed. Examples are taken from the lirerature and from calculations on H2S, MeSH and FSN\_employing a variety of basis sets.
Two LCGO minimal basis (7/3/3) calculations are reported using best atom and scaled gaussian functions. The electron spectrum (ESCA) of the core and wlency shell orbit& is obtained, for the title compound norbornadiene. '.