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

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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. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.4742153]
Original languageEnglish
JournalJournal of Chemical Physics
Volume137
Issue number7
Number of pages6
ISSN0021-9606
DOIs
Publication statusPublished - 2012
CitationsWeb of Science® Times Cited: No match on DOI

    Research areas

  • PHYSICS, CORRELATED MOLECULAR CALCULATIONS, WEAKLY-BOUND COMPLEXES, GAUSSIAN-BASIS SETS, FILTER-DIAGONALIZATION, SPECTROSCOPY, ATOMS, NE, AR, CLUSTERS
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