1. Ab initio ground state phenylacetylene-argon intermolecular potential energy surface and rovibrational spectrum.
- Author
-
Cybulski H, Fernández B, Henriksen C, and Felker PM
- Subjects
- Acetylene chemistry, Spectroscopy, Near-Infrared, Acetylene analogs & derivatives, Argon chemistry, Quantum Theory
- 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.
- Published
- 2012
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