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Diptarka Hait1,2,3, Martin Head-Gordon1,2

  • 1Kenneth S. Pitzer Center for Theoretical Chemistry, Department of Chemistry, University of California, Berkeley, Berkeley, CA 94720, USA.

概括

研究人员建议使用静态极化最大值来定义化学键何时断裂. 这种方法确定了电子密度局部化成单独的分子碎片的点,为键裂提供了一个新的键裂解度量.

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