Cagide Fajín José Luis, Fernández Berta, Felker Peter M
Department of Physical Chemistry, Faculty of Chemistry, University of Santiago de Compostela, E-15782 Santiago de Compostela, Spain.
J Phys Chem A. 2005 Dec 22;109(50):11602-8. doi: 10.1021/jp0538969.
The ground state intermolecular potential energy surface for the p-difluorobenzene-Ar van der Waals complex is evaluated using the coupled cluster singles and doubles including connected triple excitations [CCSD(T)] model and the augmented correlation consistent polarized valence double-zeta basis set extended with a set of 3s3p2d1f1g midbond functions. The surface minima are characterized by the Ar atom located above and below the difluorobenzene center of mass at a distance of 3.5290 A. The corresponding binding energy is -398.856 cm(-1). The surface is used in the evaluation of the intermolecular level structure of the complex. The results clearly improve previously available data and show the importance of using a good correlation method and basis set when dealing with van der Waals complexes.
使用包含连接三重激发的耦合簇单双激发 [CCSD(T)] 模型以及扩展了一组 3s3p2d1f1g 中键函数的增强相关一致极化价双ζ基组，评估了对二氟苯 - 氩范德华复合物的基态分子间势能面。表面最小值的特征是氩原子位于二氟苯质心上方和下方，距离为 3.5290 Å。相应的结合能为 -398.856 cm⁻¹。该势能面用于评估复合物的分子间能级结构。结果明显改进了先前可得的数据，并表明在处理范德华复合物时使用良好的相关方法和基组的重要性。
