Li2NaOH及LiNa2OH結構的理論計算研究

• Main Author: 謝義孝
• Other Authors: 何嘉仁
• Format: Others
• Language: zh-TW
• Published: 1994
• Online Access: http://ndltd.ncl.edu.tw/handle/24716816431479311564

碩士 === 國立臺灣師範大學 === 化學學系 === 82 === 　　The structure and energetics of mixed hypermetalated hydrogen oxides, Li2NaOH and LiNa2OH, were studied by ab initio theoretical calculation. There exists five equilibrium geometries for each complex. In all levels of calculation the global minimum structure for Li2NaOH is C2v(1). The dissociation energies to all possible products were also calculated. Li2NaOH→Na+Li2OH △H=+25.33Kcal/mol (at MP4/6-311++G**//6-31G*+ZPE scaled by 0.9). To all other dissociation processes the reactions are highly endotherimic. Simlar procedures were studied as well for LiNa2OH. The global minimum structure for LiNa2OH gives rise to Cs(2). It is also endothermic to all possible dissociation paths.LiNa2OH→Na+LiNaOH △H=+12.72 Kcal/mol (at MP4/6-311++G**//6-31G*+ZPE scanled by 0.9). Nuclear repulsion energy is considered to be crucial in the energetics of the structures. The distribution of electron density and bonding properties for these equilibrium structures are analzed as well.