Munteanu Cristian Robert, Lopez Cacheiro Javier, Fernandez Berta, Makarewicz Jan
Department of Physical Chemistry, Faculty of Chemistry, University of Santiago de Compostela, E-15782 Santiago de Compostela, Spain.
J Chem Phys. 2004 Jul 15;121(3):1390-6. doi: 10.1063/1.1764495.
Using the coupled cluster singles and doubles including connected triple excitations model with the augmented correlation consistent polarized valence double zeta basis set extended with a set of 3s3p2d1f1g midbond functions, we evaluate the ground state intermolecular potential energy surface of the chlorobenzene-argon van der Waals complex. The minima of 420 cm(-1) are characterized by Ar atom position vectors of the length 3.583 A, forming an angle of 9.87 degrees with respect to the axis perpendicular to the chlorobenzene plane. These results are compared to those obtained for similar complexes and to the experimental data available. From the potential the three-dimensional vibrational eigenfunctions and eigenvalues are calculated and the results allow to correct and complete the experimental assignment.
使用包含连接三重激发的耦合簇单双激发模型，并采用一组3s3p2d1f1g中键函数扩展的增强相关一致极化价双ζ基组，我们评估了氯苯 - 氩范德华复合物的基态分子间势能面。420 cm⁻¹的最小值的特征是氩原子位置矢量长度为3.583 Å，相对于垂直于氯苯平面的轴形成9.87度角。将这些结果与类似复合物获得的结果以及现有的实验数据进行了比较。从势能计算出三维振动本征函数和本征值，结果有助于校正和完善实验归属。
