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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Highly Accurate Coupled Cluster Potential Energy Curves for the Benzene Dimer:Sandwich,T-Shaped,and Parallel-Displaced Configurations
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Highly Accurate Coupled Cluster Potential Energy Curves for the Benzene Dimer:Sandwich,T-Shaped,and Parallel-Displaced Configurations

机译：苯二聚体的高精度耦合簇势能曲线：夹心，T形和平行位移配置

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摘要

State-of-the-art electronic structure theory has been applied to generate potential energy curves for the sandwich,T-shaped,and parallel-displaced configurations of the simplest prototype of aromatic pi-pi interactions,the benzene dimer.Results were obtained using second-order M011er-Plesset perturbation theory(MP2)and coupled-cluster with singles,doubles,and perturbative triples [CCSD(T)]with different augmented,correlation-consistent basis sets.At the MP2 level,the smallest basis set used(a modified aug-cc-pVDZ basis)underestimates the binding by ~0.5 kcal mol~(-1)at equilibrium and by ~1 kcal mol~(-1)at smaller intermonomer distances compared to results with a modified aug-cc-pVQZ basis(denoted aug-cc-pVQZ*).The best MP2 binding energies differ from the more accurate CCSD(T)values by up to 2.0 kcal mol~(-1)at equilibrium and by more than 2.5 kcal mol~(-1)at smaller intermonomer distances,highlighting the importance of going beyond MP2 to achieve higher accuracy in binding energies.Symmetry adapted perturbation theory is used to analyze interaction energies in terms of electrostatic,dispersion,induction,and exchange-repulsion contributions.The high-quality estimates of the CCSD(T)/aug-cc-pVQZ~* potential energy curves for the benzene dimer presented here provide a better understanding of how the strength of pi-pi interactions varies with distance and orientation of the rings and will assist in the development of approximate methods capable of modeling weakly bound pi-pi systems.
机译：应用最先进的电子结构理论来生成芳香pi-pi相互作用的最简单原型苯二聚体的三明治，T形和平行位移构型的势能曲线。二阶M011er-Plesset微扰理论（MP2）和具有单，双和微扰三元组[CCSD（T）]的耦合集群，具有不同的增广，相关一致的基集。在MP2级别上，使用的最小基集（与改良的aug-cc-pVQZ的结果相比，基于改良的aug-cc-pVDZ）低估了平衡时约0.5 kcal mol〜（-1）的结合力和较小的单体间距下约1 kcal mol〜（-1）的结合力。最佳MP2结合能与更精确的CCSD（T）值在平衡时高达2.0 kcal mol〜（-1），在平衡时高达2.5 kcal mol〜（-1）。 ）在较小的单体间距下，突显了超越MP2以获得更高的结合能准确度的重要性。运用对称对称微扰理论来分析相互作用能，包括静电，色散，感应和交换-排斥贡献.CCSD（T）/ aug-cc-pVQZ〜*苯的势能曲线的高质量估计本文介绍的二聚体可更好地理解pi-pi相互作用的强度如何随环的距离和方向变化，并有助于开发能够对弱绑定pi-pi系统建模的近似方法。

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