Modeling Solvent Effects on Electronic Excited States
Modeling Solvent Effects on Electronic Excited States
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DOI：
10.1021/jz200947j
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发表时间：
2011-09-01
影响因子：
5.7
通讯作者：
Gordon, Mark S.
中科院分区：
文献类型：
--
作者：
DeFusco, Albert;Minezawa, Noriyuki;Gordon, Mark S.
溶剂对电子光谱的影响可以有效地处理相结合的一个精确的量子力学（QM）方法的溶质和一个有效的和准确的方法的溶剂分子。处理溶剂效应的最复杂的方法之一是有效碎片电位（EFP）方法。EFP方法已经接口与几个QM方法，包括组态相互作用，含时密度泛函理论，多组态方法，和方程的运动耦合集群方法。这些组合的QM-EFP方法提供了一系列有效和准确的方法来研究溶剂对电子激发态的影响。为了分析这些溶剂的影响，提出了一种能量分解分析的物理意义的组件。讨论了溶剂对电子光谱影响时应考虑的几个因素，并给出了几个例子。
The effects of solvents on electronic spectra can be treated efficiently by combining an accurate quantum mechanical (QM) method for the solute with an efficient and accurate method for the solvent molecules. One of the most sophisticated approaches for treating solvent effects is the effective fragment potential (EFP) method. The EFP method has been interfaced with several QM methods, including configuration interaction, time-dependent density functional theory, multiconfigurational methods, and equations-of-motion coupled cluster methods. These combined QM-EFP methods provide a range of efficient and accurate methods for studying the impact of solvents on electronic excited states. An energy decomposition analysis in terms of physically meaningful components is presented in order to analyze these solvent effects. Several factors that must be considered when one investigates solvent effects on electronic spectra are discussed, and several examples are presented.