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The MP/SOFT methodology for simulations of quantum dynamics: Model study of the photoisomerization of the retinyl chromophore in visual rhodopsin

Paper ID Volume ID Publish Year Pages File Format Full-Text
28092 44059 2007 9 PDF Available
Title
The MP/SOFT methodology for simulations of quantum dynamics: Model study of the photoisomerization of the retinyl chromophore in visual rhodopsin
Abstract

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.

Keywords
Quantum dynamics; Rhodopsin; Photoisomerization; Nonadiabatic; Retinal; Ultrafast phenomena
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The MP/SOFT methodology for simulations of quantum dynamics: Model study of the photoisomerization of the retinyl chromophore in visual rhodopsin
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Publisher
Database: Elsevier - ScienceDirect
Journal: Journal of Photochemistry and Photobiology A: Chemistry - Volume 190, Issues 2–3, 15 August 2007, Pages 274–282
Authors
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Subjects
Physical Sciences and Engineering Chemical Engineering Bioengineering
Get Full-Text Now
Don't Miss Today's Special Offer
Price was $35.95
You save - $31
Price after discount Only $4.95
100% Money Back Guarantee
Full-text PDF Download
Online Support
Any Questions? feel free to contact us