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Non-uniform Continuum Model for Solvated Species Based on Frozen-Density Embedding Theory: The Study Case of Solvatochromism of Coumarin 153

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Published in Chimia. 2014, vol. 68, no. 9, p. 609-614
Abstract Recent application of the Frozen-Density Embedding Theory based continuum model of the solvent, which is used for calculating solvatochromic shifts in the UV/Vis range, are reviewed. In this model, the solvent is represented as a non-uniform continuum taking into account both the statistical nature of the solvent and specific solute–solvent interactions. It offers, therefore, a computationally attractive alternative to methods in which the solvent is described at atomistic level. The evaluation of the solvatochromic shift involves only two calculations of excitation energy instead of at least hundreds needed to account for inhomogeneous broadening. The present review provides a detailed graphical analysis of the key quantities of this model: the average charge density of the solvent (<ρB>) and the corresponding Frozen-Density Embedding Theory derived embedding potential for coumarin 153.
Keywords Continuum modelsDensity functional theoryMulti-level simulationsOrbital-free embedding theorySolvatochromism
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Research group Groupe Wesolowski
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SHEDGE, Sapana, ZHOU, Xiuwen, WESOLOWSKI, Tomasz Adam. Non-uniform Continuum Model for Solvated Species Based on Frozen-Density Embedding Theory: The Study Case of Solvatochromism of Coumarin 153. In: Chimia, 2014, vol. 68, n° 9, p. 609-614. doi: 10.2533/chimia.2014.609 https://archive-ouverte.unige.ch/unige:75040

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Deposited on : 2015-09-07

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