超球坐标下引入含簇结构相关函数初探  

PRIMARY STUDIES ON THE INTRODUCTION OF CORRELATION FUNCTION COMTAINING CLUSTER PROPERTY IN HYPERSPHERICAL COORDINATE

作　　者：王沂轩[1] 张长桥[1] 刘成卜[1] 

机构地区：[1]山东大学理论化学研究所,济南250100

出　　处：《山东大学学报（理学版）》2002年第1期70-73,共4页Journal of Shandong University(Natural Science)

基　　金：国家自然科学基金资助项目 ( 2 970 30 0 3)

摘　　要：将包含Li原子cluster结构的两种相关函数e-α(r1 +r2 ) - βr3 和 i(2 -αr1)eα2 rie α jrj(1 i,j 3)分别引入超球坐标方法 ,并对原子基态的Schr edinger方程求解 .结果表明两种方法径向收敛均比相关函数取e-z(r1 +r2 +r3 ) 时快得多 ,且消除了本征能随广义Laguerre函数振荡的现象 ,能量本征值也均有所改善 。Two correlation functions containing cluster property of Li atom,e -α(r 1+r 2)-βr 3 and i(2-αr i)e α2r ie -αjr j(1i,j3),were respectively introduced into the hyperspherical coordinate method,and Schr*iedinger equation of Li ground state was primarily solved by the two methods.The results indicate that the two methods converge much faster in the radial direction than the correlation function,ande -z(r 1+r 2+r 3), vibrations of eigen-energies with the number of the generalized Laguerre disappear.Eigen-energies themselves were also improved over the previous method.Therefore these methods,especially the second one,perhaps are very promissing ways to solve cluster problem.

关 键 词：簇结构 超球坐标 相关函数 cluster问题 量子化学计算 cluster结构 锂原子 等四体体系 

分 类 号：O641.121[理学—物理化学] O614.111[理学—化学]