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

Content Provider	Semantic Scholar
Author	Cybulski, Hubert Fernández, Berta Henriksen, Christian Felker, Peter M.
Copyright Year	2012
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.
Starting Page	074305
Ending Page	074305
Page Count	1
File Format	PDF HTM / HTML
DOI	10.1063/1.4742153
PubMed reference number	22920118
Journal	Medline
Volume Number	137
Issue Number	7
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Alternate Webpage(s)	https://doi.org/10.1063/1.4742153
Journal	The Journal of chemical physics
Language	English
Access Restriction	Open
Content Type	Text
Resource Type	Article