H3正三角形和H4正四面体结构的变分计算
A Variational Calculation of Equilateral Triangle H3 and Tetrahedron H4
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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-1.58161 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-2.28097 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.Abstract: 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 α=1.03 and R=1.74a0, the H3 system has a minimal energy of -1.58161 a.u.; as α=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.
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