A MORSE OSCILLATOR ADAPTED ROTATION-VIBRATON HAMILTIONIAN FOR $H_{3}^{+}$

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1986

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Ohio State University

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We have developed a Morse oscillator adapted rotation-vibration Hamiltonian for an equilateral triangular X3 or X2Y molecule for the purpose of calculating the rotation-vibration energies from the potential function in an efficient way. In this paper we report the use of this Hamiltonian to calculate the rotation-vibration energies of H3+,H2D+,HD2+, and D3+ from an internuclear potental function. We have optimized the fit by adjusting the potential function, and we have found it necessary to allow for the breakdown of the Born-Oppenheimer approximation.

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Address of Jensen: Department of Chemistry, University of Aarhus, Aarhus, Denmark. Address of Spirko: Institute of Physical Chemistry, Czechoslovak Academy of Science, Prague, Czechoslovakia. Address of Bunker: Herzberg Institute of Astrophysics, National Research Council, Ottawa, Canada.


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http://hdl.handle.net/1811/17004

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Abstracts of OSU International Symposium on Molecular Spectroscopy 1980-1989