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85033161906
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note
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For clarity, we use in this paper the term "semiclassical" solely for WKB- or Van-Vleck-type formulations (i.e., with semiclassical phases), while the simple combination of classical and quantum equations of motion (i.e., without the inclusion of semiclassical phases) as is employed in SH and SCCP methods will be referred to as the MQC description.
-
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44
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85033170158
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note
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The idea of treating both electronic and nuclear DoF on the same dynamical footing was anticipated in the classical electron analog model of Meyer and Miller (Refs. 6,7), who constructed various classical-path-like Hamiltonian functions which subsequently were "requantized" in order to obtain a semiclassical formulation.
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45
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85033166358
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note
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See, for example, the discussion in Ref. 19.
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Ferretti et al. (Ref. 43) reported quantum and SH calculations for a two-mode model of a conical intersection. Considering only the very short-time dynamics of the system (i.e., the initial decay), however, they described photodissociation dynamics rather than bound-state dynamics.
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In Eq. (3.2) we have ignored the state-independent part (2.2) of the Hamiltonian which results in a phase factor of the total wave function and is therefore not of interest here.
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76
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k to corresponding adiabatic variables, thus yielding different adiabatic equations of motion (Ref. 7).
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78
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85033169202
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note
-
In the case of an electronic two-state system, the diagonal contributions of the second-order nonadiabatic couplings (2.10) is state-independent and therefore only results in a phase factor of the total wave function which is not of interest here.
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