Ab initio study of structures and energies of Al2H4and Al2H4−
✍ Scribed by Shan Xi Tian
- Publisher
- Springer
- Year
- 2005
- Tongue
- English
- Weight
- 257 KB
- Volume
- 115
- Category
- Article
- ISSN
- 1432-2234
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📜 SIMILAR VOLUMES
Ab initio SCF calculations using several basis sets have been performed on a number of structural isomers of Si2H 2 and Si2H4. and their nature of bonding has been studied on the basis of bond index, valency and localized molecular orbitals (LMOs). Excepting the transition states, the stability of t
Ab initio techniques inclusive of electron correlation (MP2) are used to study the gas-phase dimerization of water tetramers (T) into octamers (0), which is relevant to a model for the specific heat of liquid water. The T species has one basic structure, whereas three different conformations for the