Dresden 2014 – wissenschaftliches Programm
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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 19: Poster Session 1 (joint session with BP)
CPP 19.33: Poster
Dienstag, 1. April 2014, 09:30–13:00, P1
Non-adiabatic molecular dynamics of [2+2] addition reaction of C60 driven by the electron excitation. — •Zobac Vladimir1, Hapala Prokop1, Jose Ortega2, James Lewis3, and Pavel Jelinek1 — 1Institute of Physic, Academy of Sciences of the Czech Republic — 2Departamento de Fisica Teorica de la Materia Condensada and Condensed Matter Physics Center Universidad Autonoma de Madrid — 3Department of Physics, West Virginia University
Co-crystallizations and supramolecular assemblies are giving rise to an explosion of new crystal structures. Here we report theoretical study of [2+2] addition mechanism of C60 molecules induced by the electron excitation. These phenomena need to describe not only ground state potential energy surface (PES), but also the excited one. Therefore we employ an efficient non-adiabatic molecular dynamics with electronic transitions using DFT local orbital formalism, which evolves simultaneously the ions and electrons. We will discuss the mechanism of the [2+2] addition and the yield as function of distance and fullerenes orientations.