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超球坐标下相关函数对锂原子基态本征能收敛行为的影响
引用本文:王沂轩,邓从豪.超球坐标下相关函数对锂原子基态本征能收敛行为的影响[J].高等学校化学学报,1996,17(11):1769-1772.
作者姓名:王沂轩  邓从豪
作者单位:山东大学化学院, 济南, 250100
摘    要:在超球坐标下,由3个对称相关函数exp-α(r1+r2+r3)](α分别为,√-2E/3,2.76和核电荷数z),利用相关函数-超球谐-广义Laguerre函数方法(CFHHGLF)直接求解Li原子的Schrdinger方程,计算基态本征能。从数值来看,α=z结果最好,其次是α=2.76,变参数α较差;而从径向的收敛速度来看,变参数α收敛最快,α=2.76收敛较慢,α=z时本征能只有当对称基超过100时才呈现收敛趋势。结果表明,在超球谐展开方案下只有α=z的相关函数才能得到高精度的本征能量。

关 键 词:超球谐函数  相关函数  Li原子基态  
收稿时间:1995-11-10

Effect of Different Correlation Functions on Convergence Pattern in the CFHHGLF Calculations of the Lithium Atom
WANG Yi-Xuan,DENG Cong-Hao.Effect of Different Correlation Functions on Convergence Pattern in the CFHHGLF Calculations of the Lithium Atom[J].Chemical Research In Chinese Universities,1996,17(11):1769-1772.
Authors:WANG Yi-Xuan  DENG Cong-Hao
Institution:Institute of Theoretical Chemistry, Shandong University, Jinan, 250100
Abstract:Three simple spatially symmetric correlation functions exp-α(r1+r2+r3)](variable parameter a by E+3/2α2=0,constant α,2.76 and the nuclear charge z,respectively)are used to carry out the correlation-function hyperspherical-harmonic and generalized-Laguerre-function(CFHHGLF) calculations of the ground state lithium atom.With 215 symmetric bases of the two-dimensional irreducible representation for the permutation group S3,constructed from nine-dimensional hyperspherical harmonics,the CFHHGLF calculations provide the best eigenenergy of -7.473122 a.u.as α=z,followed by α=2.76,-7.450788 a.u.,and the variable parameter α,-7.413668 a.u.,while from the convergence rate in the hyperradial direction,the variable parameter α generates the fastest convergence eigenenergy,and as α=.76 the eigenenergy slowly converges,as α=z the eigenenergy converges only when over 100 symmetry bases are taken into account.In view of the accuracy as well as the stability of the eigenenergy,symmetric exponent correlation function with α=z should be considered to obtain high precise eigenenergy in hyperspherical harmonic method.
Keywords:Hyperspherical Harmonics  Correlation functions  Ground state of the lithium atom  
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