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

被引：12

作者：

Conte, Adriano Mosca ^{[1
]}

Guidoni, Leonardo ^{[2
]}

Del Sole, Rodolfo ^{[1
]}

Pulci, Olivia ^{[1
]}

机构：

[1] Univ Roma Tor Vergata, MIFP, NAST, ETSF,CNR INFM SMC, Rome, Italy

[2] Univ Aquila, Dipartimento Chim & Mat, I-67100 Laquila, Italy

来源：

CHEMICAL PHYSICS LETTERS | 2011年 / 515卷 / 4-6期

基金：

欧洲研究理事会;

关键词：

DENSITY-FUNCTIONAL THEORY; EXCITED-STATE SURFACES; QUANTUM MONTE-CARLO; AB-INITIO; GREENS-FUNCTION; ISOMERIZATION PATH; MOLECULAR-DYNAMICS; OPTICAL-PROPERTIES; RHODOPSIN; CHROMOPHORE;

D O I：

10.1016/j.cplett.2011.09.041

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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. (C) 2011 Elsevier B.V. All rights reserved.

引用

页码：290 / 295

页数：6

共 50 条

[1] Ab initio calculation of the exchange-correlation kernel in extended systems -: art. no. 165108 [J].

Adragna, G ;

Del Sole, R ;

Marini, A .

PHYSICAL REVIEW B, 2003, 68 (16)

[2] HYDRO-RETINALS AND HYDRO-RHODOPSINS [J].

ARNABOLDI, M ;

MOTTO, MG ;

TSUJIMOTO, K ;

BALOGHNAIR, V ;

NAKANISHI, K .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1979, 101 (23) :7082-7084

[3] THE OPSIN SHIFT IN BACTERIORHODOPSIN - STUDIES WITH ARTIFICIAL BACTERIORHODOPSINS [J].

BALOGHNAIR, V ;

CARRIKER, JD ;

HONIG, B ;

KAMAT, V ;

MOTTO, MG ;

NAKANISHI, K ;

SEN, R ;

SHEVES, M ;

TANIS, MA ;

TSUJIMOTO, K .

PHOTOCHEMISTRY AND PHOTOBIOLOGY, 1981, 33 (04) :483-488

[4] Structure, spectroscopy, and spectral tuning of the gas-phase retinal chromophore:: The β-ionone "handle" and alkyl group effect [J].

Cembran, A ;

González-Luque, R ;

Altoé, P ;

Merchán, M ;

Bernardi, F ;

Olivucci, M ;

Garavelli, M .

JOURNAL OF PHYSICAL CHEMISTRY A, 2005, 109 (29) :6597-6605

[5] The retinal chromophore/chloride ion pair: Structure of the photo isomerization path and interplay of charge transfer and covalent states [J].

Cembran, A ;

Bernardi, F ;

Olivucci, M ;

Garavelli, M .

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 2005, 102 (18) :6255-6260

[6] SOLID-STATE STUDIES OF SOME RETINAL IMINIUM SALTS AND RELATED-COMPOUNDS - EVIDENCE FOR A 6-S-TRANS CONFORMATION [J].

CHILDS, RF ;

SHAW, GS ;

WASYLISHEN, RE .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1987, 109 (18) :5362-5366

[7] CASPT2//CASSCF and TDDFT//CASSCF mapping of the excited state isomerization path of a minimal model of the retinal chromophore [J].

Fantacci, S ;

Migani, A ;

Olivucci, M .

JOURNAL OF PHYSICAL CHEMISTRY A, 2004, 108 (07) :1208-1213

[8] Probing the rhodopsin cavity with reduced retinal models at the CASPT2//CASSCF/AMBER level of theory [J].

Ferré, N ;

Olivucci, M .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2003, 125 (23) :6868-6869

[9]

Fetter A. L., 2012, Quantum Theory of ManyParticle Systems

[10] Tracking the excited-state time evolution of the visual pigment with multiconfigurational quantum chemistry [J].

Frutos, Luis Manuel ;

Andruniow, Tadeusz ;

Santoro, Fabrizio ;

Ferre, Nicolas ;

Olivucci, Massimo .

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 2007, 104 (19) :7764-7769

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