Isomerization of B_6,B_6~- and B_6~+ clusters |
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| Authors: | WEI GongMin PU ZhiFeng ZOU Rong LI GuoLiang & LUO Qiong |
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| Institution: | WEI GongMin1,PU ZhiFeng2,ZOU Rong3,LI GuoLiang2,3 & LUO Qiong2,3 1Department of Physics,Capital Normal University,Beijing 100048,China,2State Key Laboratory of Explosion Science , Technology,Beijing Institute of Technology,Beijing 100081,3Center for Computational Quantum Chemistry,South China Normal University,Guangzhou 510631 |
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| Abstract: | The interconversions between isomers with the same spin multiplicity of neutral B6 and charged B6-and B6+ clusters have been investigated at the B3LYP/6-311+G level of theory,including determination of the minimum energy pathways with transition states connecting the corresponding reactants and products.In dynamic calculations,26 isomers were optimized,including 11 novel isomers.In order to further refine the energies,single-point B3LYP/6-311+G(3df) calculations were carried out on the corresponding B3LYP/6... |
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| Keywords: | B6 transition state intrinsic reaction coordinate barrier height |
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