Binding entropy and its application to solids.
Binding entropy and its application to solids.
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DOI：
10.1021/jp904836j
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发表时间：
2009-08
期刊：
影响因子：
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通讯作者：
V. Tsirelson;Á. Nagy
中科院分区：
文献类型：
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作者：
V. Tsirelson;Á. Nagy
引入结合熵的概念，将信息论方法与无轨道密度泛函理论相结合。结果表明，结合熵表示分子电子密度与原分子密度的偏差以及分子动能密度与原分子动能密度的偏差。化学键形成过程中动能密度的变化显式地反映在结合熵表达式中。用实验电子密度分析了固体锗、砷化镓和四氧化二氮的结合熵和结合熵密度。结果表明，结合熵与形变电子密度和“形变”动能密度相结合，携带了有关成键和结合细节的信息，并提供了对化学键性质的更深层次的了解。原子结合熵和全局结合熵似乎也是有用的描述符，给出了对化学结合的简洁描述。
The concept of binding entropy is introduced and information theoretical approach is combined with orbital-free density functional theory. It is shown that binding entropy expresses the deviation of the molecular electron density from the promolecular density and the deviation of the molecular kinetic energy density from the promolecular kinetic energy density. The change of the kinetic energy density during the chemical bond formation explicitly appears in the binding entropy expression. The binding entropy and binding entropy density are analyzed using experimental electron density for solid germanium, gallium arsenide and dinitrogen tetroxide. It is demonstrated that the binding entropy joined with deformation electron density and "deformation" kinetic energy density, carries information about both the bonding and binding details and provides a deeper insight into the nature of chemical bond. Atomic and global binding entropies also appeared to be useful descriptors giving a compact description of chemical binding.