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No Access Submitted: 26 January 2006 Accepted: 06 February 2006 Published Online: 29 March 2006

  • The ground state energy levels and molecular structure of jet-cooled HGeCl and DGeCl from single vibronic level emission spectroscopy

J. Chem. Phys. 124, 124320 (2006); https://doi.org/10.1063/1.2181142
Brandon S. Tackett and Dennis J. Clouthiera)
  • Department of Chemistry, University of Kentucky, Lexington, Kentucky 40506-0055
    • Kezia L. Pacheco and G. Alan Schick
  • Department of Chemistry, Eastern Kentucky University, Richmond, Kentucky 40475-3102
    • more...View Affiliations
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    • Brandon S. Tackett
    • Dennis J. Clouthier
    • Kezia L. Pacheco
    • G. Alan Schick
    ABSTRACT
    Single vibronic level dispersed fluorescence spectra of jet-cooled HGeCl and DGeCl have been recorded by laser excitation of selected bands of the ÃA″1–X̃A′1 electronic transition. Twenty-six ground state vibrational levels of HGeCl and 42 of DGeCl were measured, assigned, and fitted to standard anharmonicity expressions, which allowed all the harmonic frequencies to be determined for both isotopomers. A normal coordinate least squares analysis obtained by fitting the harmonic frequencies yielded reliable values for five of the six force constants. The ground state effective rotational constants and force field data were combined to calculate average (rz) and approximate equilibrium (rez) structures, with rez(GeH)=1.586(1)Å, rez(GeCl)=2.171(2)Å, and the bond angle fixed at our CCSD(T)/aug-cc-pVTZ ab initio value of 93.9°. Comparisons show that the derived bond lengths are consistent with those of the appropriate diatomic molecules in their ground electronic states and the bond angle is similar to that of germylene (GeH2). A Franck-Condon simulation of the vibrational intensities in the 000 band emission spectrum of HGeCl using ab initio force field data shows good agreement with experiment, lending credence to the vibrational analysis of the observed spectra.

    ACKNOWLEDGMENTS

    The authors thank Dr. Y. Li for help in recording some of the emission spectra used in this work. One of the authors (B.S.T.) acknowledges the support of a National Science Foundation Graduate Research Fellowship and two of the authors (G. A. S. and K. L. P.) acknowledge funding from the EPSCoR program, sponsored by both the Commonwealth of Kentucky and the National Science Foundation (EPSCoR Award No. 0447479). This research was supported by the U.S. National Science Foundation Grant No. CHE-0513495.

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