Abstract
Quantum mechanical autocorrelation functions are surprisingly accurate using classical dynamics with quantum initial conditions, for parameters appropriate to molecular vibration. The accuracy generally decreases with increasing time; thus the classically determined Fourier transform power spectra (molecular absorption spectrum) are most accurate at low and intermediate spectral resolution, by the time-frequency uncertainty relation. Spectral band widths and other absorption features are given a simple classical interpretation and easily calculated by running a modest number of classical trajectories.
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References
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a) E. J. Heller, E. B. Stechel, and M. J. Davis, “Molecular Spectra, Fermi Resonances, and Classical Motion”, J. Chem. Phys., to be published; b) M. J. Davis, E. B. Stechel, and E. J. Heller, “Quantum Dynamics in Integrable and Non-integrable Regions” Chem. Phys. Lett., to be published; c) M. J. Davis and E. J. Heller, “Molecular Overtone Bandwidths from Classical Trajectories”, J. Phys. Chem., to be published.
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© 1981 Plenum Press, New York
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Heller, E.J., Stechel, E.B., Davis, M.J. (1981). Classical-Quantum Correspondence in Non-Linear Systems. In: Gustafson, K.E., Reinhardt, W.P. (eds) Quantum Mechanics in Mathematics, Chemistry, and Physics. Springer, Boston, MA. https://doi.org/10.1007/978-1-4613-3258-9_2
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DOI: https://doi.org/10.1007/978-1-4613-3258-9_2
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