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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Hydrogen Bonding in Water Clusters: Pair and Many-Body Interactions from Symmetry-Adapted Perturbation Theory
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Hydrogen Bonding in Water Clusters: Pair and Many-Body Interactions from Symmetry-Adapted Perturbation Theory

机译：水团簇中的氢键：对称适应微扰理论中的成对和多体相互作用。

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摘要

This paper contains a study of the pair and many-body interactions in cyclic water clusters: trimer, tetramer, and pentamer. Symmetry-adapted perturbation theory (SAPT) is applied to compute the pair- and three-body interactions directly and to analyze the individual electrostatic, induction, dispersion, and exchange contributions. The total interaction energies are also obtained by supermolecule coupled-cluster calculations including single, double, and noniterative triple excitations, CCSD (T). The three-body interactions contribute up to 28% of the total interaction energy in these water clusters in their equilibrium geometries and up to 50% of the barriers for different tunneling processes investigated in the trimer. The main three-body contribution is due to second and third-order induction effects, but also three-body exchange effects are substantial. Dispersion contributions are only significant in the pair energy. The four-body effects are relatively small, and the five-body effects were found to be negligible. Furthermore, we tested the quality of various density functional methods for describing these many-body interactions.
机译：本文包含对循环水簇中的三体和多体相互作用的研究：三聚体，四聚体和五聚体。对称自适应扰动理论（SAPT）用于直接计算双体和三体相互作用，并分析各个静电，感应，色散和交换贡献。总的相互作用能也可以通过超分子耦合簇计算获得，包括单，双和非迭代三重激发CCSD（T）。在三聚体中研究的不同隧穿过程中，三体相互作用在这些水团簇的平衡几何结构中贡献了高达28％的总相互作用能，并贡献了高达50％的势垒。三体的主要贡献是由于二阶和三阶感应效应，但三体交换效应也很重要。色散贡献仅在线对能量中很重要。四体效应相对较小，并且发现五体效应可忽略不计。此外，我们测试了用于描述这些多体相互作用的各种密度泛函方法的质量。

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