Three-dimensional quantum calculation of the vibrational energy levels of ozone

Atabek, O.; Miret-Artes, S.; Jacon, M.
August 1985
Journal of Chemical Physics;8/15/1985, Vol. 83 Issue 4, p1769
Academic Journal
The Fox–Goodwin propagator associated with an iterative matching procedure is used for the exact quantum mechanical calculation of the vibrational-rotational energy levels of a triatomic molecule. The method starts with the specification of a potential energy surface monitoring the relative motion of the atoms and utilizes the well-known close coupled equations technique of molecular scattering theory formulated in a body-fixed reference frame. The number of equations is optimized by the choice of some judicious local basis. Accurate values for the lowest energy eigenvalues obtained for ozone molecule in its fundamental electronic state and corresponding to zero total angular momentum are presented and compared with results arising from variational and spectral methods. The method seems to be an accurate tool not only for bound states calculations but also for resonances occuring in photodissociation processes.


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