期刊
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
卷 9, 期 6, 页码 926-942出版社
MDPI
DOI: 10.3390/ijms9060926
关键词
mercury-alkali diatomics; mercury-alkali cations; van der Waals complexes; bonding; relativistic effects; akali metal amalgams
资金
- Division Of Chemistry
- Direct For Mathematical & Physical Scien [0965635] Funding Source: National Science Foundation
The bonding situation in mercury-alkali diatomics HgA ((2)Sigma(+)) (A = Li, Na, K, Rb) has been investigated employing the relativistic all-electron method Normalized Elimination of the Small Component (NESC), CCSD(T), and augmented VTZ basis sets. Although Hg, A interactions are typical of van der Waals complexes, trends in calculated De values can be explained on the basis of a 3-electron 2-orbital model utilizing calculated ionization potentials and the De values of HgA(+)((1)Sigma(+)) diatomics. HgA molecules are identified as orbital-driven van der Waals complexes. The relevance of results for the understanding of the properties of liquid alkali metal amalgams is discussed.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据