Vibronic Effects on Rates of Excitation Energy Transfer and Their Temperature Dependence

被引：9

作者：

Banerjee, Shiladitya ^{[1
,2
]}

Baiardi, Alberto ^{[1
]}

Bloino, Julien ^{[2
]}

Barone, Vincenzo ^{[1
]}

机构：

[1] Scuola Normale Super Pisa, Piazza Cavalieri 7, I-56126 Pisa, Italy

[2] Area Ric CNR, UOS Pisa, Ist Chim Composti OrganoMet ICCOM CNR, Consiglio Nazl Ric, Via G Moruzzi 1, I-56124 Pisa, Italy

来源：

JOURNAL OF CHEMICAL THEORY AND COMPUTATION | 2016年 / 12卷 / 05期

基金：

欧洲研究理事会;

关键词：

QUANTUM-CLASSICAL METHODS; FRANCK-CONDON; NAPHTHALENE; MOLECULES; SPECTRA; DERIVATIVES; ABSORPTION; ASSEMBLIES; COUPLINGS; DYNAMICS;

D O I：

10.1021/acs.jctc.6b00157

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：

Vibronic effects: on rate constants governing excitation energy transfer between different electronic states have been studied within the adiabatic regime and the harmonic oscillator approximation, possibly including bulk solvent effects with the polarizable continuum model. A recent Implementation in the GAUSSIAN package has been extended for this purpose, with-the possibility of taking into account frequency shifts and mode mixing effects between ground and excited electronic states: The potentiailities of the new computational tool have been analyzed for a number of case studies, including excimers of naphthalene and zinc porphyrin complexes. In all cases, the change of rate constants with temperature arising from the inclusion of vibronic effects is in good-qualitative agreement with the available experiniental data.

引用

页码：2357 / 2365

页数：9

共 43 条

[21] Frisch M.J., 2014, GAUSSIAN DEV VERSION
[22] Why Do Mixed Quantum-Classical Methods Describe Short-Time Dynamics through Conical Intersections So Well? Analysis of Geometric Phase Effects
Gherib, Rami
Ryabinkin, Ilya G.
Izmaylov, Artur F.
[J]. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2015, 11 (04) : 1375 - 1382
[23] INFLUENCE OF POLARIZATION FUNCTIONS ON MOLECULAR-ORBITAL HYDROGENATION ENERGIES
HARIHARA.PC
POPLE, JA
[J]. THEORETICA CHIMICA ACTA, 1973, 28 (03): : 213 - 222
[24] Excitation energy transfer (EET) between molecules in condensed matter: A novel application of the polarizable continuum model (PCM)
Iozzi, MF
Mennucci, B
Tomasi, J
Cammi, R
[J]. JOURNAL OF CHEMICAL PHYSICS, 2004, 120 (15) : 7029 - 7040
[25] Nonequilibrium Fermi golden rule for electronic transitions through conical intersections
Izmaylov, Artur F.
Mendive-Tapia, David
Bearpark, Michael J.
Robb, Michael A.
Tully, John C.
Frisch, Michael J.
[J]. JOURNAL OF CHEMICAL PHYSICS, 2011, 135 (23)
[26] Electronic energy transfer: Localized operator partitioning of electronic energy in composite quantum systems
Khan, Yaser
Brumer, Paul
[J]. JOURNAL OF CHEMICAL PHYSICS, 2012, 137 (19)
[27] Mediated electronic coupling:: Singlet energy transfer in porphyrin dimers enhanced by the bridging chromophore
Kilså, K
Kajanus, J
Mårtensson, J
Albinsson, B
[J]. JOURNAL OF PHYSICAL CHEMISTRY B, 1999, 103 (34) : 7329 - 7339
[28] SPOCK.CI: A multireference spin-orbit configuration interaction method for large molecules
Kleinschmidt, M
Tatchen, J
Marian, CM
[J]. JOURNAL OF CHEMICAL PHYSICS, 2006, 124 (12)
[29] DEVELOPMENT OF THE COLLE-SALVETTI CORRELATION-ENERGY FORMULA INTO A FUNCTIONAL OF THE ELECTRON-DENSITY
LEE, CT
YANG, WT
PARR, RG
[J]. PHYSICAL REVIEW B, 1988, 37 (02): : 785 - 789
[30] Ionization potentials of fluoroindoles and the origin of nonexponential tryptophan fluorescence decay in proteins
Liu, TQ
Callis, PR
Hesp, BH
de Groot, M
Buma, WJ
Broos, J
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2005, 127 (11) : 4104 - 4113

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