赝势优化与光谱法研究镧在甲醇溶液中的团簇构型  

Cluster Configuration Studied by Pseudopotential Optimization and Spectrum of Lanthanum in Methanol Solution

作　　者：吴晓静[1] 权俊杰[1] 于亚鹏[1] 沈丽欢[1] 

机构地区：[1]合肥工业大学化工学院,合肥230009

出　　处：《化学通报》2013年第10期935-939,共5页Chemistry

摘　　要：采用密度泛函理论TPSS方法研究了LaCl3/甲醇溶液的微观结构。计算方法中补充了镧离子的全电子基组,从而使赝势处理更加精确、快速,对C、H、O原子采用了6-31G基组并添加极化和弥散函数。理论计算得出溶液中可能存在的团簇构型,其结果表明当溶剂化数n=5时,团簇结构最为稳定。通过对体系荧光光谱分析可以看出,加入氯化镧后,镧与甲醇形成了新的团簇分子,且比单纯的甲醇分子团簇结构更稳定,分子内部原子O—H的振动频率降低,新产生具有荧光属性的物质的发射谱峰波长增大,验证了理论计算方法的可行性。Density functional theory （DFT） method at the TPSS level had been used to research cluster structures of lanthanum chloride in methanol solution. The pseudopotential optimization were more accurate and faster by supplementing the full electronic base group of lanthanum ion, and the 6-31G basis set, polarization and dispersion function had been used to C,H, O elements. The theoretical calculation results had illustrated that the most stable cluster structure was （La（ CH3OH） 5 ）3 ＋. Moreover, the fluorescence spectrometry experiments were also used to verify the theory calculation. It had suggested that lanthanum cluster compounds have significant fluorescence, （La （ CH3 OH） ,） 3 ＋ （ n = 1 - 6） complexes are more stable than pure methanol, and the molecular internal atomic O-H vibration frequency would shift to longer wavelength.

关 键 词：密度泛函 团簇分子 赝势优化 重元素 

分 类 号：O645[理学—物理化学]