title: Polaron binding energy in polymers: poly[methyl(phenyl)silylene].
abstract: This paper presents a theoretical approach to the evaluation of polaron binding energy in polymers. Quantum chemical calculations were performed on a model polymer, poly[methyl(phenyl)silylene], employing the B3LYP and CAM-B3LYP method. The polaron binding energy consists of two terms: the molecular deformation energy and electron-phonon term. Its value was found to be about 0.23 eV at the CAM-B3LYP/6-31G level of theory.
authors.affiliation: Institute of Macromolecular Chemistry, ASCR, v.v.i., Heyrovského nám. 2, 162 06, Prague 6, Czech Republic. jurajnozar@seznam.cz
authors.forename: Juraj
authors.initials: J
authors.lastname: Nožár
authors.forename: Stanislav
authors.initials: S
authors.lastname: Nešpůrek
authors.forename: Jakub
authors.initials: J
authors.lastname: Sebera
mesh_terms: D004583:Electrons; D008962:Models, Theoretical; D017646:Organosilicon Compounds / Q000737:chemistry*; D011108:Polymers / Q000737:chemistry*; D011789:Quantum Theory
chemical_list: D017646:Organosilicon Compounds; D011108:Polymers