Experimental Characterization of the Weakly Anisotropic CN X2Σ+ + ne Potential from Ir-Uv Double Resonanace Studies of the CN-Ne Complex

Details Experimental Characterization of the Weakly Anisotropic CN X2Σ+ + ne Potential from Ir-Uv Double Resonanace Studies of the CN-Ne Complex Experimental Characterization of the Weakly Anisotropic CN X2Σ+ + ne Potential from Ir-Uv Double Resonanace Studies of the CN-Ne Complex

Jun 2011

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=2011mss..confewi06b&link_type=abstract

"International Symposium On Molecular Spectroscopy, 66th Meeting, Held 20-24 June, 2011 at Ohio State University. http://molspec

Computer Science

Mini-Symposium: Spectroscopic Perturbations

Scientific paper

A fluorescence based IR-UV double resonance technique is used to obtain rotationally resolved infrared spectra of the CN-Ne van der Waals complex in the CN stretch overtone region. Several hindered rotor combination bands are observed, with the spectra displaying evidence of Coriolis coupling in both line intensities and positions of the closely spaced vibrationally excited states. A depertubation analysis is performed through modification of the rotational Hamiltonian to generate accurate rotational constants and account for the shifted line positions and band shapes observed. The energy spacings between hindered rotor states are used to deduce information on the anisotropic CN X2Σ+ + Ne intermolecular potential from which radially averaged anisotropy terms (V10 and V20) are extracted. The angular potential is compared to that produced by ab initio calculations using MRCI+Q extrapolated to the complete one-electron basis set limit. Experiment and theory are in excellent agreement, both indicating a nonlinear CN-Ne (X) minimum energy configuration and nearly free-rotor behavior. Similar studies on CN-Ar and CN-H2 are currently in progress and analogous data analysis is ongoing.

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