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  5. Isomerization of B<sub>6</sub>,B<sub>6</sub><sup>-</sup> and B&l

Isomerization of B<sub>6</sub>,B<sub>6</sub><sup>-</sup> and B&l

来源 :中国科学：化学英文版 | 被引量 : 0次 | 上传用户：mengyi123
【摘 要】
：
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 l
【出 处】
：
中国科学：化学英文版
【发表日期】
：
2010年1期
【关键词】
：
B6 transition state INTRINSIC reaction COORDINATE barrier HEIGHT B6transition st 
【基金项目】
：
supported by the Specialized Research Fund for the Doctoral Program of Higher Education (20060007030 and 20070533142),the Scientific Research Fund of the State Key Laboratory of Explosion Science and
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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 co
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