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Mapping quantum-classical Liouville equation: Projectors and trajectories
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View: Figures


Image of FIG. 1.
FIG. 1.

Plots of the momentum distribution p(P final) after passage through the avoided crossing: QCLE (solid lines), PBME (dashed lines). The parameter values are A = 0.01, B = 1.6, C = 0.005, and D = 1 (both panels), and the initial momentum is P 0 = 11 (left panel) and P 0 = 20 (right panel). All parameters are reported in atomic units.

Image of FIG. 2.
FIG. 2.

Ground adiabatic state populations versus γ. The quantum results are taken from Ref. 54 and the QCLE results are from Ref. 57. The parameters in the FLV model are: ω X = 0.001, ω Y = 0.00387, M X = 20000, M Y = 6667, α = 3, β = 1.5, X 1 = 4, X 2 = X 3 = 3, and Δ = 0.01, all in atomic units.

Image of FIG. 3.
FIG. 3.

P X momentum distributions after passage through the conical intersection. The plot shows distributions obtained from simulations of the QCL and PBM equations for the FLV model without and with coupling to a bath of harmonic oscillators. The number of oscillators is N B = 100 and the temperature is T = 300 K.

Image of FIG. 4.
FIG. 4.

Comparison between the quantum-mechanical and full QCLE reaction probabilities, with that given by the approximate PBME dynamics, as a function of the excess energy. Parameter values: . (All quantities in atomic units.)


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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Mapping quantum-classical Liouville equation: Projectors and trajectories