CALCULATIONS OF THE $H_{3}^{+}$ ROVIBRATIONAL SPECTRUM TO LEVELS NEAR THE BARRIER TO LINEARITY
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Date
2000
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Ohio State University
Abstract
On the $H^{+}_{3}$ potential $surface^{a}$ the saddle point for linear configurations lies about $9930 cm^{-1}$ above the lowest vibrational level. For calculations of vibration-rotation energy levels near or above this energy, it is important that the wavefunctions should have the correct behavior at linear geometries. The present work describes calculations using hyperspherical $harmonics^{b}$ as the angular basis. Previous similar calculations of lower energy levels of $H_{3}^{+}$ have been described by Wolniewicz and $Hinze^{c}$. Here the line intensities as well as wavenumbers for the $5\nu_{2}$ band will be discussed.
Description
$^{a}$W. Cencek, J. Rychlewski, R. Jaquet, and W. Kutzelnigg, J. Chem. Phys. 108, 2831-6 (1998) $^{b}$L. Wolniewicz, J. Chem. Phys. 90, 371-7 (1989) $^{c}$L. Wolnicwicz and J. Hinze. J. Chem. Phys. 101, 9817-29(1994)
Author Institution: Steacie Institute for Molecular Sciences, National Research Council
Author Institution: Steacie Institute for Molecular Sciences, National Research Council