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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >van der Waals Interactions in Molecular Assemblies from First-Principles Calculations
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van der Waals Interactions in Molecular Assemblies from First-Principles Calculations

机译：从第一性原理计算分子组装中的范德华相互作用

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摘要

We investigated intermolecular interactions in weakly bonded molecular assemblies from first principles, by combining exact exchange energies (EXX) with correlation energies defined by the adiabatic connection fluctuation-dissipation theorem, within the random phase approximation (RPA). We considered three different types of molecular systems: the benzene crystal, the methane crystal, and self-assembled monolayers of phenylenediisocyanide, which involve aromatic rings, sp3-hybridized C-H bonds, and isocyanide triple bonds, respectively. We describe in detail how computed equilibrium lattice constants and cohesive energies may be affected by the input ground state wave functions and orbital energies, by the geometries of molecular monomers in the assemblies, and by the inclusion of zero-point energy contribution to the total energy. We find that the EXX/RPA perturbative approach provides an overall satisfactory, first-principles description of dispersion forces. However, binding energies tend to be underestimated, and possible reasons for this discrepancy are discussed.
机译：我们通过在随机相近似（RPA）内，将精确交换能量（EXX）与绝热连接波动耗散定理定义的相关能量相结合，从第一原理研究了弱键合分子组装体中的分子间相互作用。我们考虑了三种不同类型的分子系统：苯晶体，甲烷晶体和苯二异氰酸酯的自组装单分子层，它们分别涉及芳环，sp3-杂化的C-H键和异氰化物三键。我们将详细描述输入平衡态晶格常数和内聚能如何受到输入基态波函数和轨道能，组件中分子单体的几何形状以及零点能量对总能量的影响的影响。我们发现，EXX / RPA摄动法提供了一个总体令人满意的分散力的第一原理描述。但是，结合能往往被低估，并且讨论了这种差异的可能原因。

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