Visualizing Internal Stabilization in Weakly Bound Systems Using Atomic Energies: Hydrogen Bonding in Small Water Clusters

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• 作者：Laura Albrecht ; Russell J. Boyd
• 刊名：The Journal of Physical Chemistry A
• 出版年：2012
• 出版时间：April 19, 2012
• 年：2012
• 卷：116
• 期：15
• 页码：3946-3951
• 全文大小：289K
• 年卷期：v.116,no.15(April 19, 2012)
• ISSN：1520-5215

文摘

Atomic energies are used to visualize the local stabilizing and destabilizing energy changes in water clusters. Small clusters, (H₂O)_n, from n = 2鈥?, at MP2/aug-cc-pVTZ geometries are evaluated using energies defined by the quantum theory of atoms in molecules (QTAIM). The atomic energies reproduce MP2 total energies to within 0.005 kcal mol^鈥?. Oxygen atoms are stabilized for all systems and hydrogen atoms are destabilized. The increased stability of the water clusters due to hydrogen bond cooperativity is demonstrated at an atomic level. Variations in atomic energies within the clusters are correlated to the geometry of the waters and reveal variations in the hydrogen bond strengths. The method of visualization of the energy changes applied here is especially suited for application to large biomolecules.