Ab initio ground state phenylacetylene-argon intermolecular potential energy surface and rovibrational spectrum

作者：Cybulski Hubert^*; Fernandez Berta; Henriksen Christian; Felker Peter M

来源：Journal of Chemical Physics, 2012, 137(7): 074305.

DOI：10.1063/1.4742153

We evaluate the phenylacetylene-argon intermolecular potential energy surface by fitting a representative number of ab initio interaction energies to an analytic function. These energies are calculated at a grid of intermolecular geometries, using the CCSD(T) method and the aug-cc-pVDZ basis set extended with a series of 3s3p2d1flg midbond functions. The potential is characterized by two equivalent global minima where the Ar atom is located above and below the phenylacetylene plane at a distance of 3.5781 angstrom from the molecular center of mass and at an angle of 9.08 degrees with respect to the axis perpendicular to the phenylacetylene plane and containing the center of mass. The calculated interaction energy is -418.9 cm(-1). To check further the potential, we obtain the rovibrational spectrum of the complex and the results are compared to the available experimental data.

• 出版日期2012-8-21