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
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
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页码:2357 / 2365
页数:9
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