Li_3Al和Li_2B_2的稳定性和垂直激发态光谱  

Stabilities and Vertical Excited States of Li_3Al and Li_2B_2

作　　者：张华北[1] 鄢国森[1] 田安民[1] 

机构地区：[1]四川大学化学系,四川成都610064

出　　处：《物理化学学报》1994年第6期481-483,共3页Acta Physico-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

摘　　要：The equilirium geometries of heteroatomic cluster Li3Al have been optimized with the energy gradient method using the double-zeta plus polarization (DZP) basis set.The vertical excited energies and the oscillator strengths have obtained from ab initio configuration interaction method. Transitions to 11B1, 21B1, 51A1 of AlLi3(C(2v)) and 11B2,21A1, 31B2, 31A1 of AlLi3(D3h→C2v) and 31B2, 11B2, 41A1 of B2Li2(C(2v)) and 11B(2u),21B(1u), 31B(3u) of Li2B2(D(2h)) have considerable values of oscillator.The equilirium geometries of heteroatomic cluster Li3Al have been optimized with the energy gradient method using the double-zeta plus polarization (DZP) basis set.The vertical excited energies and the oscillator strengths have obtained from ab initio configuration interaction method. Transitions to 11B1, 21B1, 51A1 of AlLi3(C(2v)) and 11B2,21A1, 31B2, 31A1 of AlLi3(D3h→C2v) and 31B2, 11B2, 41A1 of B2Li2(C(2v)) and 11B(2u),21B(1u), 31B(3u) of Li2B2(D(2h)) have considerable values of oscillator.

关 键 词：异核簇合物 垂直激发态 锂化合物 

分 类 号：O614.111[理学—无机化学]