Li_3Al的几何结构和垂直激发态光谱的量子化学研究  

The Geometric Structures and Vertical Excited States of Li_3Al

作　　者：张华北[1] 田安民[1] 鄢国森[1] 

机构地区：[1]四川大学化学系,成都610064

出　　处：《化学学报》1995年第6期538-542,共5页Acta Chimica Sinica

基　　金：国家教委博士点专项科研基金;国家自然科学基金项目.

摘　　要：在ａｂ ｉｎｉｔｉｏ ＤＺＰ水平上，用能量梯度法对Ｌｉ３Ａｌ的三种几何构型进行了优化，并对其中两个能量较低的构型用单、双激发组态相互作用（ＣＩＳＤ）进行了垂直跃迁能和振子强度计算，结果表明：Ｌｉ３Ａｌ（Ｃ２ｖ）中存在着三个强度较大的跃迁，分别是从基态跃以１＾１Ｂ２，２＾１Ａ１，３＾１Ａ１态，这些强度较大的跃迁均为粒子穴跃迁。The equilibrium geometries of heteroatomic cluster AlLi3 have been optimized with the energy gradient method using double-zeta plus polarization (DZP) basis set. The vertical excited energies and the oscillatior strengths have obtained from ab initio configuration interaction method. Transitions to 1 1B1, 2 1B1, 5 1A1, of AlLi3 (C2v)and 1 1B2, 2 1A1, 3 1B2, 3 1A1 of AlLi3 (D3h--------C2v) and 3 1B2, 1 1B1, 4 1A1, of B2Li2 (C2v) and 1 1B2u, 2 1Blu, 3 1B3u of Li2B2 (D2h) have considerable values of oscillator. They are the single excitations (particle-hole transitions) dominate in states with large intensity.

关 键 词：簇合物 垂直激发态 振子强度 铝 锂 

分 类 号：O641.4[理学—物理化学] O641.121[理学—化学]