title: Improved Treatment of Surrounding Effects: UV/vis Absorption Properties of a Solvated Ru(II) Complex.
abstract: The UV/vis and circular-dichroism spectra of a bis-bipyridinyl ruthenium complex are computed at the density functional theory level and the time dependent density functional level of theory. The effects of the solvent, here water, have been taken into account, by polarizable continuum methods and by a hybrid quantum-mechanics/molecular-mechanics approach combined with molecular dynamics. The effects of the solvent have been decomposed in geometric, electrostatic, and polarization of the environment. The principal transitions have been analyzed by means of natural transition orbitals.
authors.affiliation: Equipe de Chimie et Biochimie Théoriques, SRSMC UMR 7565, Université de Lorraine-Nancy and CNRS , Boulevard des Aiguilletes BP 70239, 54506 Vandoeuvre-lès-Nancy, France.
authors.forename: Agisilaos
authors.initials: A
authors.lastname: Chantzis
authors.affiliation: Equipe de Chimie et Biochimie Théoriques, SRSMC UMR 7565, Université de Lorraine-Nancy and CNRS , Boulevard des Aiguilletes BP 70239, 54506 Vandoeuvre-lès-Nancy, France.
authors.forename: Thibaut
authors.initials: T
authors.lastname: Very
authors.affiliation: Equipe de Chimie et Biochimie Théoriques, SRSMC UMR 7565, Université de Lorraine-Nancy and CNRS , Boulevard des Aiguilletes BP 70239, 54506 Vandoeuvre-lès-Nancy, France.
authors.forename: Antonio
authors.initials: A
authors.lastname: Monari
authors.affiliation: Equipe de Chimie et Biochimie Théoriques, SRSMC UMR 7565, Université de Lorraine-Nancy and CNRS , Boulevard des Aiguilletes BP 70239, 54506 Vandoeuvre-lès-Nancy, France.
authors.forename: Xavier
authors.initials: X
authors.lastname: Assfeld