𝔖 Bobbio Scriptorium
✦   LIBER   ✦

The vibrational spectrum of H4SiO4 calculated using ab initio molecular orbital methods

✍ 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.


πŸ“œ SIMILAR VOLUMES


Conformational analysis of 4h-1,3,2-benz
✍ Yasuyuki Kurita; Chiyozo Takayama; Mitsuru Sasaki πŸ“‚ Article πŸ“… 1992 πŸ› John Wiley and Sons 🌐 English βš– 368 KB πŸ‘ 1 views

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 role of d-orbitals in predicting acc
✍ M.P.S. Collins; B.J. Duke πŸ“‚ Article πŸ“… 1976 πŸ› Elsevier Science 🌐 English βš– 321 KB

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.