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Excited state properties of formamide in water solution: an ab initio study.

TitleExcited state properties of formamide in water solution: an ab initio study.
Publication TypeJournal Article
Year of Publication2012
AuthorsGarbuio, V., Cascella M., del Sole R., Marsili M., & Pulci O.
Keywordsdensity functional theory; excited states; molecular dynamics; organic compounds

We present ab initio quantum calculation of the optical properties of formamide in vapor phase and in water solution. We employ time dependent density functional theory for the isolated molecule and many-body perturbation theory methods for the system in solution. An average over several molecular dynamics snapshots is performed to take into account the disorder of the liquid. We find that the excited state properties of the gas-phase formamide are strongly modified by the presence of the water solvent: the geometry of the molecule is distorted and the electronic and optical properties are severely modified. The important interaction among the formamide and the water molecules forces us to use fully quantum methods for the calculation of the excited state properties of this system. The excitonic wave function is localized both on the solute and on part of the solvent.

JournalJ Chem Phys
Date Published2012/10
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Citation Key1109
PubMed ID23126720