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The (n00), n=3, 4, and 6, local mode states of H3SiD: Fourier transform infrared and laser photoacoustic spectra and ab initio calculations of spectroscopic parameters

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http://pubman.mpdl.mpg.de/cone/persons/resource/persons58454

Breidung,  Jürgen
Research Department Thiel, Max-Planck-Institut für Kohlenforschung, Max Planck Society;

http://pubman.mpdl.mpg.de/cone/persons/resource/persons59045

Thiel,  Walter
Research Department Thiel, Max-Planck-Institut für Kohlenforschung, Max Planck Society;

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Citation

Bürger, H., Lecoutre, M., Huet, T. R., Breidung, J., Thiel, W., Hänninen, V., et al. (2001). The (n00), n=3, 4, and 6, local mode states of H3SiD: Fourier transform infrared and laser photoacoustic spectra and ab initio calculations of spectroscopic parameters. The Journal of Chemical Physics, 114(20), 8844-8854. doi:10.1063/1.1367390.


Cite as: http://hdl.handle.net/11858/00-001M-0000-0024-1DC5-C
Abstract
The rotational structure of the local mode Si–H stretching vibrational bands (n00 A1/E), n=3, 4, and 6, of H328SiD have been studied by high-resolution Fourier transform infrared and by photoacoustic laser spectroscopy. The recorded bands have been rotationally analyzed with a Hamiltonian model which makes use of simple arithmetic relations between some of the rovibrational parameters. While the (300 A1/E) states were found to be unperturbed, severe perturbations by unknown dark states affect the (400 A1/E) and (600 A1/E) states for J values exceeding 8. Ab initio calculations have been performed to form the quadratic and the cubic potential energy surfaces which have been used to calculate spectroscopic parameters for the Si–H stretching fundamentals. These results, together with the local mode relations, have been successfully used to model the vibrational dependence of effective rovibrational parameters in the excited local mode states.