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• W2000764128 abstract "A semiclassical time‐dependent self‐consistent‐field (TDSCF) formulation is developed for the description of internal conversion (IC) processes in polyatomic molecules. The total density operator is approximated by a semiclassical ansatz, which couples the electronic degrees of freedom to the nuclear degrees of freedom in a self‐consistent manner, whereby the vibrational density operator is described in terms of Gaussian wave packets. The resulting TDSCF formulation represents a generalization of familiar classical‐path theories, and is particularly useful to make contact to quantum‐mechanical formulations. To avoid problems associated with spurious phase factors, we assume rapid randomization of the nuclear phases and a single vibrational density operator for all electronic states. Classically, the latter approximation corresponds to a single trajectory propagating along a ‘‘mean path’’ instead of several state‐specific trajectories, which may become a critical assumption for the description of IC processes. The validity and the limitations of the mean‐path approximation are discussed in detail, including both theoretical as well as numerical studies. It is shown that for constant diabatic coupling elements Vkk′ the mean‐path approximation should be appropriate in many cases, whereas in the case of coordinate‐dependent coupling Vkk′(x) the approximation is found to lead to an underestimation of the overall relaxation rate.As a remedy for this inadequacy of the mean‐path approximation, we employ dynamical corrections to the off‐diagonal elements of the electronic density operator, as has been suggested by Meyer and Miller [J. Chem. Phys. 70, 3214 (1979)]. We present detailed numerical studies, adopting (i) a two‐state three‐mode model of the S1−S2 conical intersection in pyrazine, and (ii) a three‐state five‐mode and a five‐state sixteen‐mode model of the C̃→B̃→X̃ IC process in the benzene cation. The comparison with exact basis‐set calculations for the two smaller model systems and the possible predictions for larger systems demonstrate the capability of the semiclassical model for the description of ultrafast IC processes." @default.
• W2000764128 created "2016-06-24" @default.
• W2000764128 creator A5048297803 @default.
• W2000764128 date "1995-08-22" @default.
• W2000764128 modified "2023-10-18" @default.
• W2000764128 title "A semiclassical self‐consistent‐field approach to dissipative dynamics. II. Internal conversion processes" @default.
• W2000764128 cites W1539600493 @default.
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• W2000764128 cites W1964443055 @default.
• W2000764128 cites W1971088646 @default.
• W2000764128 cites W1971626889 @default.
• W2000764128 cites W1973620669 @default.
• W2000764128 cites W1973787174 @default.
• W2000764128 cites W1975532414 @default.
• W2000764128 cites W1986504178 @default.
• W2000764128 cites W1989700390 @default.
• W2000764128 cites W1993608956 @default.
• W2000764128 cites W1994343679 @default.
• W2000764128 cites W1995210483 @default.
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• W2000764128 cites W2008363597 @default.
• W2000764128 cites W2008666696 @default.
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• W2000764128 cites W2024485683 @default.
• W2000764128 cites W2025305710 @default.
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• W2000764128 cites W2028847674 @default.
• W2000764128 cites W2031044876 @default.
• W2000764128 cites W2031624421 @default.
• W2000764128 cites W2032298553 @default.
• W2000764128 cites W2032658324 @default.
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• W2000764128 cites W2036512490 @default.
• W2000764128 cites W2037934295 @default.
• W2000764128 cites W2042309330 @default.
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• W2000764128 cites W2054601803 @default.
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• W2000764128 doi "https://doi.org/10.1063/1.470502" @default.
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