期刊
JOURNAL OF PHYSICAL CHEMISTRY A
卷 118, 期 30, 页码 5652-5656出版社
AMER CHEMICAL SOC
DOI: 10.1021/jp5057623
关键词
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资金
- European Social Fund [26110230082]
- European Research Council (ERC) [EnLight-277755]
- Region des Pays de la Loire [Marches-278845]
- GENCI-CINES/IDRIS [c2013085117]
- High Performance Computing Center of the Matej Bel University in Banski Bystrica [ITMS 26230120002, 26210120002]
Aiming to assess the environmental effects on the dipole moments and polarizabilities of electronically excited-states, we have applied a combined Polarizable Continuum Model/Time-Dependent Density Functional Theory (PCM/TD-DFT) approach on six representative chromophores. For the first time, we compare polarizabilities obtained with gas phase, linear-response and corrected linear response continuum models and we also investigate the relative importance of direct (electronic) and indirect (geometric) environmental contributions for these properties. It is shown that the solvent effects on excited-state polarizabilities tend to be large and can often, but not always, be captured with the computationally efficient linear-response formalism.
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