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A Variational Calculation of Equilateral Triangle H3 and Tetrahedron H4
GUO Zhi-quan, WANG Kai-ming, WANG Hong-de, GUO Qiu, YU Yong-xin, GAO Shou-shan
CHINESE JOURNAL OF COMPUTATIONAL PHYSICS
2006, 23 (2):
158-164.
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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