The time propagation of the stationary states of a Morse oscillator by the Gaussian wave packet method

Flemming Yssing Hansen, Niels Engholm Henriksen, G. D. Billing

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The Gaussian wave packet method has been developed for the simulation of processes like molecular collisions, photodissociation of molecules, and laser excitations of molecules. So far a necessary condition for an accurate result is that the fragment states are propagated accurately. We have considered one-dimensional bound states described by a Morse potential, and carried out a systematic study of the ability of the Gaussian wave packet method to propagate the stationary states. It is found that the complete set of equations of motion as derived by the minimum error method (MEM) cannot be used in practical calculations because of numerical problems. These are eliminated by the introduction of simplifications such as the independent Gaussian approximation (IGA), where each wave packet is propagated independently. The conditions for an accurate propagation within that assumption are developed, and a simple method is devised to identify those states, which are propagated accurately. This procedure may be used to investigate when the Gaussian wave packet method is appropriate for the simulation of a given process. The Journal of Chemical Physics is copyrighted by The American Institute of Physics.
Original languageEnglish
JournalJournal of Chemical Physics
Issue number6
Pages (from-to)3060-3070
Publication statusPublished - 1989

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Copyright (1989) American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics

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