title: Ab initio ground state phenylacetylene-argon intermolecular potential energy surface and rovibrational spectrum.
abstract: 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 3s3p2d1f1g 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 Å from the molecular center of mass and at an angle of 9.08° 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.
authors.affiliation: Department of Physical Chemistry and Center for Research in Biological Chemistry and Molecular Materials, University of Santiago de Compostela, E-15782 Santiago de Compostela, Spain. hcybulski@gmail.com
authors.forename: Hubert
authors.initials: H
authors.lastname: Cybulski
authors.forename: Berta
authors.initials: B
authors.lastname: Fernández
authors.forename: Christian
authors.initials: C
authors.lastname: Henriksen
authors.forename: Peter M
authors.initials: PM
authors.lastname: Felker
mesh_terms: D000114:Acetylene / Q000031:analogs & derivatives* / Q000737:chemistry; D001128:Argon / Q000737:chemistry*; D011789:Quantum Theory; D019265:Spectroscopy, Near-Infrared
chemical_list: C044736:phenylacetylene; D001128:Argon; D000114:Acetylene