Department of Physical Chemistry, Faculty of Chemistry, University of Santiago de Compostela, E-15782 Santiago de Compostela, Spain.
Phys Chem Chem Phys. 2009 Nov 14;11(42):9871-83. doi: 10.1039/b905806k. Epub 2009 Aug 20.
The intermolecular potential energy, interaction induced electric dipole moment and polarizability surfaces of the CO-Ne van der Waals complex are calculated using coupled cluster methods and the d-aug-cc-pVTZ basis set extended with a set of 3s3p2d1f1g midbond functions placed in the middle of the van der Waals bond. After fitting the interaction properties to appropriate analytical functions the surfaces are further used in semiclassical calculations of the pressure, the dielectric and the refractivity second virial coefficients of the system. The interaction potential energy surface has a single minimum (-49.9952 cm(-1)), which corresponds to R = 3.383 A and theta = 79.4 degrees. The computed dielectric second virial coefficient B(epsilon) approximately -0.27 cm(6) mol(-2) around the room temperature.
使用耦合簇方法和 d-aug-cc-pVTZ 基组，并在范德华键的中间添加一组 3s3p2d1f1g 中键函数，计算了 CO-Ne 范德华配合物的分子间势能、诱导相互作用电偶极矩和极化率表面。通过将相互作用性质拟合到适当的分析函数，进一步将表面用于系统压力、介电常数和折射率第二维里系数的半经典计算。相互作用势能表面具有单个最小值(-49.9952 cm(-1))，对应于 R = 3.383 A 和 theta = 79.4 度。计算的介电第二维里系数 B(epsilon)在室温附近约为-0.27 cm(6) mol(-2)。
