Ab-initio calculation of the metal-insulator transition in sodium rings and chains and in mixed sodium-lithium systems
β Scribed by W. Alsheimer; B. Paulus
- Book ID
- 111621172
- Publisher
- Springer
- Year
- 2004
- Tongue
- English
- Weight
- 220 KB
- Volume
- 40
- Category
- Article
- ISSN
- 1434-6036
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π SIMILAR VOLUMES
The energies of protonation and Na' cationization of glycine (GLY) and its (GLY -H + Na) salt in the gas phase were calculated using ab initio calculations. The proton affinity of GLY, valued at the MP2/6-31G\*//3-21G level, is 937 kJ mol-'. The amino function is confirmed to be the most favourable
Non-empirical calculations on lithium and sodium gem-difluoroallyl and dlfhmromethyl systems show that the monomerdimer equilibrium is shifted in favour of the dimeric species. The two dlfluoromethyl systems show geometric and energetic features very close to those found in the larger systems. Diflu