(AgBr)_6结构计算及对计算方法的依赖  

The structural calculation of (AgBr)_6 and its dependence on the calculation method

作　　者：尹跃洪[1] 陈宏善[1] 宋燕[1] 

机构地区：[1]西北师范大学物理与电子工程学院,兰州730070

出　　处：《原子与分子物理学报》2011年第4期649-654,共6页Journal of Atomic and Molecular Physics

基　　金：国家自然科学基金(10347007);西北师范大学科技创新工程项目(nwnu-kjcxgc-03-62)

摘　　要：利用HF、B3LYP方法分别结合LANL2DZ,CEP-121G赝势基组及3-21G*全电子基组对(AgBr)_6的可能异构体进行结构优化.结果显示,HF、B3LYP方法在各基组水平上优化的(AgBr)_6基态结构并不完全一致,表明(AgBr)_6结构计算对计算方法具依赖性.对优化后能量始终较低的5个结构,进一步采用MP2方法结合上述基组进行高精度的结构优化.确定(AgBr)_6基态结构为双三角形环重叠结构,并计算了该结构的红外光谱.The possible isomers of （AgBr）6 were optimized by using HF and B3LYP methods combined with LANL2DZ, CEP-121G pseudo-potential basis sets and 3-21G ＊ all electron basis set, respectively. The results show that the ground state structures of （AgBr）6 by HF and B3LYP methods are not in agreement with each other and change from method to method. The five lower energy isomers were further optimized by using MP2 methods combined with various basis sets above. The results indicated that the most stable structure of （AgBr）6 is a three-dimension structure, which can be regarded as a doubletriangles superposed together. The infrared spectrum of the ground state structure was also calculated.

关 键 词：(AgBr)6 基态结构 计算方法 基组 

分 类 号：O561[理学—原子与分子物理]