- 作者: 謝義孝 ; 何嘉仁
- 作者服務機構: 台灣師範大學化學系
- 中文摘要: We made ab initio electronic calculations of the structure and energetics of mixed hypermetalated hydrogen oxides. Li/sub 2/NaOH and LiNa/sub 2/OH. There exist five equilibrium geometries for each complex. In all levels of calculation the global minimum structure for Li/sub 2/NaOH has C/sub 2v/ symmetry and a large distance between sodium and oxygen, 4.24.ANG. (MP2/6-31G/sup */). The dissociation energies to all possible products were also calculated. Li/sub 2/NaOH.arrr.Na+Li/sub 2/OH, . DELTA.H=+25.33kcal/mol(at MP4/6-311++G/sup **///6-31G/sup */+ZPE scaled by 0.9). All other dissociation processes are highly endothermic. Similar procedures were applied to LiNa/sub 2/OH. The global minimum structure for LiNa/sub 2/OH belongs to point group C/sub s/. It is also endothermic to all possible dissociation paths. LiNa/sub 2/OH.arrr.Na+LiNaOH,.DELTA.H=+12.72kcal/mol (at MP4/6-311++G/sup **///6- 31G/sup */+ZPE scaled by 0.9). The nuclear repulsion energy is crucial in energetics of the structures. The distribution of electron density and bonding properties for these equilibrium structures were analyzed.
- 英文摘要: --
- 中文關鍵字: Ab Initio Calculation; Structure; Hypermetalated Hydrogen Oxide; Global Structure
- 英文關鍵字: Ab initio計算;結構;超金屬氫氧化物;球形結構