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| Hauptseite > Publikationsdatenbank > Classical calculation of transient absorption spectra monitoring ultrafast electron transfer processes > print |
| Hauptseite > Publikationsdatenbank > Classical calculation of transient absorption spectra monitoring ultrafast electron transfer processes > print |
| 001 | 858241 | ||
| 005 | 20210129235906.0 | ||
| 024 | 7 | _ | |a 10.1021/ct6002127 |2 doi |
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| 100 | 1 | _ | |a Uspenskiy, Igor |0 P:(DE-HGF)0 |b 0 |
| 245 | _ | _ | |a Classical calculation of transient absorption spectra monitoring ultrafast electron transfer processes |
| 260 | _ | _ | |a Washington, DC |c 2006 |
| 336 | 7 | _ | |a article |2 DRIVER |
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| 520 | _ | _ | |a Classical formulations are considered that allow for the calculation of time- and frequency-resolved pump−probe spectra of nonadiabatically coupled molecular systems. When the semiclassical Franck−Condon approximation in the theoretical framework of the doorway-window formalism is employed, various first- and second-order expressions for the classical doorway and window functions are derived. Moreover, a classical analogue of the electronic dipole transition operator is employed. When established models describing ultrafast photoinduced electron transfer are adopted, it is found that the first-order approximations give rise to spurious structures of the time-resolved signal, which indicate that these approximations fail to correctly account for the averaging effect caused by finite pulses. The higher-order approximations, on the other hand, are shown to give a fairly accurate description of the transient absorption spectrum. By comparing to exact quantum-mechanical calculations, the merits and shortcomings of the various approaches as well as the generally achievable accuracy of a classical modeling of optical spectra is discussed. |
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| 700 | 1 | _ | |a Strodel, Birgit |0 P:(DE-Juel1)132024 |b 1 |u fzj |
| 700 | 1 | _ | |a Stock, Gerhard |0 P:(DE-HGF)0 |b 2 |e Corresponding author |
| 773 | _ | _ | |a 10.1021/ct6002127 |g Vol. 2, no. 6, p. 1605 - 1617 |0 PERI:(DE-600)2166976-4 |n 6 |p 1605 - 1617 |t Journal of chemical theory and computation |v 2 |y 2006 |x 1549-9626 |
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