H_3正三角形和H_4正四面体结构的变分计算  

A Variational Calculation of Equilateral Triangle H-3 and Tetrahedron H-4

作　　者：郭志权[1] 王开明[1] 王宏德[1] 郭秋[2] 于永新[1] 高首山[1] 

机构地区：[1]鞍山科技大学理学院,辽宁鞍山114044 [2]鞍山科技大学计算机学院,辽宁鞍山114044

出　　处：《计算物理》2006年第2期158-164,共7页Chinese Journal of Computational Physics

基　　金：国家自然科学基金资助(批准号:50372001)

摘　　要：采用改进排列通道量子力学(Modified Arrangement Channel Quantum Mechanics,简称MACQM)方法和变分法,计算了H3体系正三角形和H4体系的正四面体结构的能量曲线.当H3体系原子核的间距R=1.74a0,波函数变分参数α=1.03时,体系能量有最低值-1.581 61 a.u.;当H4体系原子核的间距R=1.60a0,波函数变分参数α=1.07时,体系能量有最低值-2.280 97 a.u.,这表明H3体系的正三角形构型和H4的正四面体结构是可以稳定存在的.With a variational method and a modified arrangmement channel quantum mechanics （MACQM） method, the energies of a equilateral triangle H3 and a tetrahedron H4 system are calculated. The result shows that as a = 1.03 and R = 1.74 a0, the H3 system has a minimal energy of - 1.581 61 a.u. ; as a = 1.07 and R = 1.60 a0 , the H4 system has a minimal energy of - 2.28097 a.u,. It shows that both structures could exist.

关 键 词：变分法 排列通道 结构与能量 正三角形 正四面体 

分 类 号：O641.121[理学—物理化学]