The Journal of Physical Chemistry Letters · 2011 · 128 citations · 72 references
Natural SciencesChemistryPhysicsComputational ChemistryQuantum ChemistryTheoretical ChemistryAb Initio MethodsCoupled Cluster TheoryDensity Functional TheoryElectronic Excited StatesElectronic SpectroscopyMolecular Excited StatesElectronic Spectra SimulationEquation-of-motion Excitation EnergiesExcited Electronic StatesExcited StatesSolvent EffectsSolvent Effects On Electronic SpectraSolvent Effects On SpectraTime-dependent Density Functional Theory
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.
72
General atomic and molecular electronic structure system
Michael W. Schmidt, Kim K. Baldridge, Jerry A. Boatz et al. · Journal of Computational Chemistry · 1993 · 20.2K citations
Natural Sciences, Chemistry, Physics +17