Quantum simulation of non-separable vibrations and Franck-Condon overlap: Ground state and low excited states

For a 2D vibration problem corresponding to a simple reactive diabatic potential surface, with a Morse and a harmonic component and additionally a non-separable component of Henon-Heiles type, we have probed quantum simulation of energy eigenvalues and wavefunctions of ground state and first excited...

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Bibliographic Details
Published in:Chemical physics 1991, Vol.149 (3), p.353-359
Main Authors: Heitzsch, O., Lorenz, W.
Format: Article
Language:English
Subjects:
Atomic and molecular physics
Exact sciences and technology
Molecular properties and interactions with photons
Molecular spectra
Physics
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Summary:For a 2D vibration problem corresponding to a simple reactive diabatic potential surface, with a Morse and a harmonic component and additionally a non-separable component of Henon-Heiles type, we have probed quantum simulation of energy eigenvalues and wavefunctions of ground state and first excited states. A figure of non-separability effects upon 2D Franck-Condon overlap is given as a function of the diabatic potential minima distance. For the simulation of excited states, a floating node and partitioned normalization procedure is outlined.
ISSN:0301-0104
DOI:10.1016/0301-0104(91)90035-R