The irreducible bundle: Further structure in the kinetic energy distribution
The irreducible bundle: Further structure in the kinetic energy distribution
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DOI：
10.1063/1.3139113
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发表时间：
2009-05-28
影响因子：
4.4
通讯作者：
Eberhart, Mark E.
中科院分区：
文献类型：
--
作者：
Jones, Travis E.;Eberhart, Mark E.
现代分子科学通常关注化学键的性质和动力学。有了实验测量电荷密度的能力，迫切需要找到电荷密度和化学键性质之间的关系。在这里，我们展示了分子可以被分割成独特的键体积，其特征是具有明确的性质。此外，这种分配恢复了动能分布中未被识别的结构。
Modern molecular sciences are often concerned with the properties and dynamics of chemical bonds. With the ability to experimentally measure charge density, there is a pressing need to find the relationships between charge density and the properties of chemical bonds. Here we show molecules can be partitioned into unique bond volumes characterized by well defined properties. Moreover, this partitioning recovers unrecognized structure in the kinetic energy distribution.