Small molybdenum clusters up to the tetramer are investigated within the framework of the density functional theory. Both the geometry and the spin state are optimized for the dimer, trimer, and the tetramer. Moreover, all those calculations are followed by a vibrational analysis to discriminate bet
Density Functional Study of Small Neutral and Charged Silver Cluster Hydrides.
β Scribed by Shuang Zhao; Zhi-Pan Liu; Zhen-Hua Li; Wen-Ning Wang; Kang-Nian Fan
- Publisher
- John Wiley and Sons
- Year
- 2006
- Weight
- 8 KB
- Volume
- 37
- Category
- Article
- ISSN
- 0931-7597
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
Small nickel clusters up to the tetramer are investigated within the framework of the local spin density functional theory. Several competitive states are studied for the dimer. Both the geometry and the spin state are optimized for several starting symmetries in the case of the trimer and the tetra
Optimized structures and total molecular energy density functional theory calculations for the 14 possible neutral allopurinol tautomers Ε½ . Ε½ . Ε½ . Ε½ . give the decreasing stability order N 1 -HrN 5 -H ) N 2 -HrN 5 -H ) Ε½ . cis-enolicrN 1 -H for the three most stable forms. Several molecular and el
Small clusters of cobalt atoms, Co n (n β€ 3), were studied with the aid of the program deMon-KS module release 3.2, which is a density functional theory based method. Self-consistent-field model core potential (MCP) calculations, which describe the core electrons of the cobalt atom, were done in con