CALCULATIONS OF THE $H_{3}^{+}$ ROVIBRATIONAL SPECTRUM TO LEVELS NEAR THE BARRIER TO LINEARITY

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2000

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Ohio State University

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On the H3+ potential surfacea the saddle point for linear configurations lies about 9930cm−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 harmonicsb as the angular basis. Previous similar calculations of lower energy levels of H3+ have been described by Wolniewicz and Hinzec. Here the line intensities as well as wavenumbers for the 5ν2 band will be discussed.

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aW. Cencek, J. Rychlewski, R. Jaquet, and W. Kutzelnigg, J. Chem. Phys. 108, 2831-6 (1998) bL. Wolniewicz, J. Chem. Phys. 90, 371-7 (1989) cL. Wolnicwicz and J. Hinze. J. Chem. Phys. 101, 9817-29(1994)


Author Institution: Steacie Institute for Molecular Sciences, National Research Council

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