Quantum dynamics of complex molecular systems
- Department of Chemistry and K. S. Pitzer Center for Theoretical Chemistry, University of California, and Chemical Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720-1460
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Edited by Bruce J. Berne, Columbia University, New York, NY, and approved March 11, 2005 (received for review November 1, 2004)
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Fig. 1.The radial distribution function Pt(r) of I 2 in a harmonic bath, at t = 192 fs (≈1¼ vibrational periods after initial excitation); T is the temperature of the harmonic bath. The solid line, which shows coherence structure, is the result of the forward–backward SC-IVR calculation, and the dash–dot curve is the result of a more approximate version (essentially classical mechanics with a Wigner distribution of initial conditions), which is clearly not able to describe these quantum features.
Footnotes
- Copyright © 2005, The National Academy of Sciences
