Many-body study of the photoisomerization of the minimal model
of the retinal protonated Schiff base

Mosca Conte, A; Guidoni, L; Del Sole, R; Pulci, O

doi:10.1016/j.cplett.2011.09.04

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We investigate the optical properties of the tZt-penta-3,5-dieniminium cation, a simpliﬁed model for the protonated Schiff base of 11-cis retinal in rhodopsin, along the isomerization pathway by ab-initio calculations based on Many-Body Perturbation Theory using the GW method and the Bethe–Salpeter equation. Our calculations are carried out on a few signiﬁcant CASSCF geometrical conﬁgurations of the isomerization minimal energy path taken from the literature. Our excitation energies are qualitatively in agreement with previous Quantum Monte Carlo and post-Hartree–Fock calculations. We also employ TDDFT based methods, and investigate the outcome of using different approximations and several exchange– correlation functionals.

Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/11697/12715

Titolo:	Many-body study of the photoisomerization of the minimal model of the retinal protonated Schiff base
Autori interni:	GUIDONI, Leonardo
Data di pubblicazione:	2011
Rivista:	CHEMICAL PHYSICS LETTERS
Abstract:	We investigate the optical properties of the tZt-penta-3,5-dieniminium cation, a simpliﬁed model for the protonated Schiff base of 11-cis retinal in rhodopsin, along the isomerization pathway by ab-initio calculations based on Many-Body Perturbation Theory using the GW method and the Bethe–Salpeter equation. Our calculations are carried out on a few signiﬁcant CASSCF geometrical conﬁgurations of the isomerization minimal energy path taken from the literature. Our excitation energies are qualitatively in agreement with previous Quantum Monte Carlo and post-Hartree–Fock calculations. We also employ TDDFT based methods, and investigate the outcome of using different approximations and several exchange– correlation functionals.
Handle:	http://hdl.handle.net/11697/12715
Appare nelle tipologie:	1.1 Articolo in rivista

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