The geometrical parameters for SnX, (X = Cl, Br, 1) and SnXl have been optimized at the SCF and CI levels using non-empirical pseudopotentials and a basis set of double-zeta plus polarization quality. For the neutral molecules the geometrical parameters are in agreement with the experimental values,
Coordination structures and vibrational frequencies of Li and Na metaphosphates and nitrates. An ab initio SCF study
โ Scribed by F. Ramondo; L. Bencivenni; R. Caminiti; F. Grandinetti
- Publisher
- Elsevier Science
- Year
- 1990
- Tongue
- English
- Weight
- 892 KB
- Volume
- 145
- Category
- Article
- ISSN
- 0301-0104
No coin nor oath required. For personal study only.
๐ SIMILAR VOLUMES
Ab initio molecular geometries and vibrational frequencies of various isolated vanadate species NO,"-, HVO;-, H2V0;, and V,O;-) were calculated using different pseudopotentials. The relative merits of these were assessed by comparing the calculated molecular parameters with the corresponding values
RHF-SCF calculations with large basis sets, including d-functions, were carried out to investigate the interaction of lithium and sodium atoms with NO2 and to determine the molecular geometries of the charge-transfer complexes, LiNOl and NaNO,. Calculations predict a complex topology consisting of b