Ab initio calculations on the structures and energetics of Li4OH, Li3NaOH, and Li2Na2OH isomers

Chou Lin Lee, Ming Jyh Sheu, Yi Shiau Shie, Deng Hwa Wu, Jia Jen Ho*

*此作品的通信作者

研究成果: 雜誌貢獻期刊論文同行評審

3 引文 斯高帕斯(Scopus)

摘要

We performed ab initio electronic structure calculations on the structures and energetics of the mixed hyperalkaliated hydrogen oxides Li4OH, Li3NaOH, and Li2Na2OH. Five equilibrium geometries exist for each complex of Li4OH and Li3NaOH, and seven minima were located for Li2Na2OH. The calculated dissociation energies for the possible dissociation pathways are all endothermic. The global minimum structures of the three complexes have C2v symmetry and contain a hydrogen-bridged, Li-H-Li, three-centered skeleton. We also investigated the charge redistribution within these complexes in their ionic forms. The energetic factors governing the construction of the equilibrium structures and their bonding properties are analyzed.

原文英語
頁(從 - 到)3607-3612
頁數6
期刊Journal of Physical Chemistry A
101
發行號19
DOIs
出版狀態已發佈 - 1997 五月 8

ASJC Scopus subject areas

  • 物理與理論化學

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