کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
28092 | 44059 | 2007 | 9 صفحه PDF | دانلود رایگان |
![عکس صفحه اول مقاله: The MP/SOFT methodology for simulations of quantum dynamics: Model study of the photoisomerization of the retinyl chromophore in visual rhodopsin The MP/SOFT methodology for simulations of quantum dynamics: Model study of the photoisomerization of the retinyl chromophore in visual rhodopsin](/preview/png/28092.png)
Rigorous simulations of excited-state nonadiabatic quantum dynamics in polyatomic chromophores are particularly challenging since they require solving the multichannel time-dependent Schrödinger equation describing nuclear wavepackets evolving on electronically coupled potential energy surfaces. This paper presents an overview of the matching-pursuit/split-operator-Fourier-transform (MP/SOFT) method for simulations of nonadiabatic quantum dynamics [X. Chen, V.S. Batista, Matching-pursuit split operator Fourier transform simulations of excited-state nonadiabatic quantum dynamics in pyrazine. J. Chem. Phys., 125 (2006) Art. No. 124313] and its application to the description of the 11-cis/all-trans photoisomerization of the retinyl chromophore in rhodopsin. The underlying nonadiabatic dynamics is described by a 2-state 25-dimensional wave-packet evolving according to an empirical model Hamiltonian with frequencies and excited-state gradients parameterized to reproduce the observed resonance Raman excitations of rhodopsin. The reported results show that the MP/SOFT method is a valuable tool to simulate nonadiabatic dynamics in polyatomic systems and to assess the validity of mixed quantum-classical approaches as applied to simulations of complex (nonintegrable) quantum dynamics in multidimensional systems.
Journal: Journal of Photochemistry and Photobiology A: Chemistry - Volume 190, Issues 2–3, 15 August 2007, Pages 274–282