The MACQM Calculation of the Total Energy Curve for the Equilateral Triangle Structure of H3+ Cluster |
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| Authors: | LI Ping YIN Hual GOU QingQuan MIA JingWei |
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| Affiliation: | 1. Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China;2. Institute of Nuclear Science and Technology, Sichuan University, Chengdu 610064, China |
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| Abstract: | Considering that the cluster H3+ can be formed from the interaction of H+ with two hydrogen atoms, a modified arrangeLent channel quantum mechanics method has been used to calculate the total energy curve for the equilateral triangle structure of H3+. The result shows that the curve has a minimal energy -1.2306 a.u. at the internuclear distance R = 1.97ao = 1.04 Å. This bond length is in good agreement with the experimental value of R = 0.98 ± 0.02 Å. |
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| Keywords: | H3+ cluster formation energy |
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