Department of Chemistry and Center for Molecular and Materials Simulations, University of Pittsburgh, Pittsburgh, Pennsylvania 15260, USA.
J Phys Chem A. 2011 Jun 16;115(23):5955-64. doi: 10.1021/jp110374b. Epub 2011 Mar 16.
The interaction of a water monomer with a series of linear acenes (benzene, anthracene, pentacene, heptacene, and nonacene) is investigated using a wide range of electronic structure methods, including several "dispersion"-corrected density functional theory (DFT) methods, several variants of the random phase approximation (RPA), DFT-based symmetry-adapted perturbation theory with density fitting (DF-DFT-SAPT), MP2, and coupled-cluster methods. The DF-DFT-SAPT calculations are used to monitor the evolution of the electrostatics, exchange-repulsion, induction, and dispersion contributions to the interaction energies with increasing acene size and also provide the benchmark data against which the other methods are assessed.
采用一系列广泛的电子结构方法，包括几种“色散”修正密度泛函理论（DFT）方法、几种随机相位近似（RPA）变体、基于密度拟合的DFT 对称自适应微扰理论（DF-DFT-SAPT）、MP2 和耦合簇方法，研究了水单体与一系列线性并苯（苯、蒽、戊烯、庚烯和壬烯）的相互作用。DF-DFT-SAPT 计算用于监测随着并苯尺寸的增加，相互作用能中静电、交换排斥、诱导和色散贡献的演变，也为其他方法的评估提供了基准数据。
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