| 水合碱金属离子团簇Rb~+(H_2O)_n和Cs~+(H_2O)_n的量子化学研究 |
| |
| 引用本文： | 宫利东,龚海丹. 水合碱金属离子团簇Rb~+(H_2O)_n和Cs~+(H_2O)_n的量子化学研究[J]. 辽宁师范大学学报(自然科学版), 2011, 34(2) |
| |
| 作者姓名： | 宫利东 龚海丹 |
| |
| 作者单位： | 辽宁师范大学化学化工学院,辽宁大连,116029 |
| |
| 基金项目： | 国家自然科学基金项目(20703022,2101120087) |
| |
| 摘 要： | 应用高水平的从头计算方法QCISD/aug-cc-pVDZ,对气相中的Rb+(H2O)n和Cs+(H2O)n(n=1～6)体系进行研究,优化几何构型,对能量最低的结构,计算结合能和振动频率.结果表明,随着水分子数目的增加,对于Rb+和Cs+,RMO和总结合能有相同的变化趋势;电荷分布显示位于离子上的正电荷逐渐减小,位于氧原子上的负电荷逐渐增大,位于氢原子上的正电荷变化不明显.
|
| 关 键 词： | 碱金属离子水分子团簇 从头计算 结合能 振动频率 电荷分布 |
Quantum chemical studies on the hydrated clusters of alkaline-metal cation Rb~+(H_2O)_n and Cs~+(H_2O)_n |
| |
| GONG Li-dong,GONG Hai-dan. Quantum chemical studies on the hydrated clusters of alkaline-metal cation Rb~+(H_2O)_n and Cs~+(H_2O)_n[J]. Journal of Liaoning Normal University(Natural Science Edition), 2011, 34(2) |
| |
| Authors: | GONG Li-dong GONG Hai-dan |
| |
| Affiliation: | GONG Li-dong,GONG Hai-dan(School of Chemistry and Chemical Engineering,Liaoning Normal University,Dalian 116029,China) |
| |
| Abstract: | The hydrated clusters of Rb+(H2O)n and Cs+(H2O)n(n=1~6) in gas phase were investigated by a high level ab initio method,QCISD/aug-cc-pVDZ.The geometries were optimized.For the lowest-energy structures of the hydrated clusters,the binding energies and vibrational frequencies were calculated.The results show that as the hydration number of water increases,the distances from the cation to the water oxygen,RMO,and the total binding energies behave the same variation tendency for the Rb+(H2O)n and Cs+(H2O)n;the ... |
| |
| Keywords: | hydrated clusters of alkaline-metal cation ab initio calculation binding energy vibrational frequency charge distribution |
| 本文献已被 CNKI 万方数据 等数据库收录！ |
|
