高等学校化学学报

高等学校化学学报 ›› 2000, Vol. 21 ›› Issue (6): 918.

• 论文 • 上一篇    下一篇

锂钠复合超价氧化物的电子结构和稳定性

郑祥娥, 王志中, 唐敖庆   

  1. 吉林大学理论化学研究所, 理论化学计算国家重点实验室, 长春 130023
  • 收稿日期:1999-04-09 出版日期:2000-06-24 发布日期:2000-06-24
  • 通讯作者: 王志中(1939年出生),男,教授,从事量子化学研究.
  • 基金资助:

    国家自然科学基金(批准号:29890210)

Electronic Structures and Stabilities of Hypervalent Lithium-sodium Combined Oxides OLinNa2(n=1-4) and OLi2Na Species

ZHENG Xiang-E, WANG Zhi-Zhong, TANG Au-Chin   

  1. Institute of Theoretical Chemistry, State Key Laboratory of Theoretical and Computational Chemistry, Jilin University, Changchun 130023, China
  • Received:1999-04-09 Online:2000-06-24 Published:2000-06-24

PDF (PC)

被引次数

15

摘要： 采用6-31G*基组,用B3LYP密度泛函方法,对OLinNa2(n=1—4)及OLi2Na系列分子的所有可能结构进行了几何优化和频率计算,得到各分子的几种能量极小点.除OLi4Na2采取D2d对称性外,该系列其它4种分子都采取C2v对称作为它们的能量最低点.OLinNa2(n=2,3,4)分子解离出一个Li原子的离解能分别为212.25432,68.49208和245.55896kJ/mol,表明此类分子在热力学上是相当稳定的.

关键词: 超价化合物, 结构和稳定性, 谐振频率, DFT方法计算

Abstract: All possible geometries of hypervalent lithium-sodium combined oxides OLin Na2( n =1—4) and OLi2Na species were determined by B3LYP-DFTmethod with 6-31G* basis set, and the frequency calculations were done on their optimized geometries. The global minima of OLi2Na and OLin Na2( n =1—3) species were all calculated to be C2v structures, and the OLi4Na2 species adopts D2d configuration as its most stable geometry. The global minima of them were calculated to be thermodynamically stable. To dissociate one Li atom, the energies of 212.25432, 68.49208 and 245.55896 kJ/mol are needed for OLin Na2( n =2, 3, 4) molecules, respectively.

Key words: Hypervalent compounds, Structure and stability, Vibrational frequencies, DFT method calculation

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