Ab initio DFT study of structural and mechanical properties of methane and carbon dioxide hydrates
β Scribed by Jendi, Zeina M.; Rey, Alejandro D.; Servio, Phillip
- Book ID
- 125953948
- Publisher
- Taylor and Francis Group
- Year
- 2014
- Tongue
- English
- Weight
- 214 KB
- Volume
- 41
- Category
- Article
- ISSN
- 0892-7022
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
## Abstract The __ab initio__ quantum mechanical charge field molecular dynamics (QMCF MD) formalism was applied to simulate the bicarbonate ion, HCO~3~^β^, in aqueous solution. The difference in coordination numbers obtained by summation over atoms (6.6) and for the solventβaccessible surface (5.4
## Abstract The lowestβenergy structures and electronic properties of the BLi__~n~__ (__n__ = 1β7) clusters are reported using the B3LYP, MP2, and CCSD(T) methods with the augβccβpVDZ basis set. Though the results at the B3LYP level agree well with those at the CCSD(T) level, the MP2 method is rath