Binding Entropy and Its Application to Solids

作者：Tsirelson Vladimir G; Nagy Agnes^*

来源：Journal of Physical Chemistry A, 2009, 113(31): 9022-9029.

DOI：10.1021/jp904836j

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.

• 出版日期2009-8-6
• 单位北京化工大学