【摘要】 运用密度泛函理论（DFT）在ωB97XD/gen （O、H元素Aug-cc-PVDZ; Rb元素Lanl2DZ）基组水平上研究了[Rb（H₂O）_n]⁺（n=1～12）水合团簇的结构和光谱学性质。研究结果表明,通过分析气相和液相中的稳定能以及水合团簇可知,稳定构型出现在8配位的团簇中。第一配位层水分子数为8时形成Rb⁺第一近似饱和水合层。此外,拉曼光谱显示[Rb（H₂O）_n]⁺（n=1～12）水合团簇中O-H伸缩振动峰随着水分子数增加发生移动和加宽,Rb⁺发生水合时,O-H对称和非对称伸缩振动发生红移,随着水合数的增多,频率蓝移。此外,文中对拉曼光谱中O-H振动的频率位置结合团簇结构进行了说明。更多还原

【Abstract】 Density functional theory with ωB97XD/gen def 2-tzvp was used to study the hydration structure of[Rb（H₂O）_n]⁺（ n = 1-12） clusters. The results showed that the configuration is stable in liquid and aqueous status when there are eight water molecules in the first hydration shell. It forms an approximated complete shell for Rb+clusters when there are eight water molecules around Rb+. Furthermore,Raman spectra of[Rb（H₂O）_n]⁺（ n = 1-12） clusters illustrated that O-H stretching vibration peak become shifted and widen with the increasing number of water molecules. O-H vibration appears red shift and then blue shift with the increasing number of hydrated water molecules. Furthermore,the relationship between O-H vibration and the structure of clusters are also illustrated in the paper.更多还原