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

Garbuio, V.; Cascella, M.; Del Sole, R.; Marsili, M.; Pulci, O. (2012). Excited state properties of formamide in water solution: An ab initio study. The Journal of Chemical Physics, 137(16), p. 164317. Melville, N.Y.: American Institute of Physics 10.1063/1.4763980

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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 stateproperties 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 stateproperties of this system. The excitonic wave function is localized both on the solute and on part of the solvent.

Item Type:	Journal Article (Original Article)
Division/Institute:	08 Faculty of Science > Department of Chemistry, Biochemistry and Pharmaceutical Sciences (DCBP)
UniBE Contributor:	Cascella, Michele
ISSN:	0021-9606
Publisher:	American Institute of Physics
Language:	English
Submitter:	Factscience Import
Date Deposited:	04 Oct 2013 14:37
Last Modified:	05 Dec 2022 14:11
Publisher DOI:	10.1063/1.4763980
Web of Science ID:	000310853800033
URI:	https://boris.unibe.ch/id/eprint/14783 (FactScience: 221906)