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

Hubert Cybulski, Berta Fernandez, Christian Henriksen, Peter M. Felker

    Research output: Contribution to journalJournal articleResearchpeer-review

    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 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

    Keywords

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

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