Molecular dynamics simulation using time-dependent density functional theory: An application to the light-harvesting function in a methane-lithium system

摘要

Energy transfer between molecules is considered to be one of the most -fundamental processes in photochemical phenomena such as light-harvesting function. Carrying out electronic and molecular dynamics simulation of a two-molecule (CH_4 and Li_2) system, we find that oneway energy transfer occurs from CH_4 to Li_2 by the one-by-one electron and hole transfer when an electron on the CH_4 side is excited by a light absorption. In addition, we confirm that the probability of the energy transfer increases when atomic nuclei are freely relaxed or Li_2 has a finite initial velocity.