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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Water—Benzene Interactions: An Effective Fragment Potential and Correlated Quantum Chemistry Study
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Water—Benzene Interactions: An Effective Fragment Potential and Correlated Quantum Chemistry Study

机译：水与苯的相互作用：有效的碎片电位和相关的量子化学研究

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摘要

Structures and binding in small water—benzene complexes (1-8 water molecules and 1-2 benzene molecules) are studied using the general effective fragment potential (EFP) method. The lowest energy conformers of the clusters were found using a Monte Carlo technique. The binding energies in the smallest clusters (dimers, trimers, and tetramers) were also evaluated with second order perturbation theory (MP2) and coupled cluster theory (CCSD(T)). The EFP method accurately predicts structures and binding energies in the water—benzene complexes. Benzene is polarizable and consequently participates in hydrogen bond networking of water. Since the water—benzene interactions are only slightly weaker than water—water interactions, structures with different numbers of water—water, benzene—water, and benzene—benzene bonds often have very similar binding energies. This is a challenge for computational methods.
机译：使用通用有效片段电位（EFP）方法研究了小的水-苯配合物（1-8个水分子和1-2个苯分子）中的结构和结合。使用蒙特卡洛技术发现了簇中能量最低的构象异构体。还使用二阶扰动理论（MP2）和耦合簇理论（CCSD（T））评估了最小簇（二聚体，三聚体和四聚体）中的结合能。 EFP方法可准确预测水-苯配合物中的结构和结合能。苯是可极化的，因此参与了水的氢键网络。由于水与苯的相互作用仅比水与水的相互作用稍弱，因此具有不同数量的水（水），苯（水）和苯（苯）键的结构通常具有非常相似的结合能。这对于计算方法是一个挑战。

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