title: Dynamics of laser-excited stacked adenines: semiclassical simulations.
abstract: The nonradiative decay of a π-stacked pair of adenine molecules, following laser excitation, was studied by semiclassical dynamics simulations. Two deactivation pathways were characterized. One pathway involves an ultrafast internal conversion within ~600 fs induced by an out-of-plane vibration of the H atom and deformation of the pyrimidine ring at the C(2) site. A slower process (~2400 fs) involves covalent bond formation between the stacked molecules, which lowers the excimer state energy and inhibits the deformation of the pyrimidine ring; the decay is also induced by an out-of-plane vibration of the H atom at the C(2) site of the pyrimidine ring.
authors.affiliation: Institute of High Performance Computing and Applications, Chongqing University of Posts and Telecommunications, Chongqing 400065, China. Yusheng.Dou@nicholls.edu
authors.forename: Yusheng
authors.initials: Y
authors.lastname: Dou
authors.forename: Zhicheng
authors.initials: Z
authors.lastname: Liu
authors.forename: Shuai
authors.initials: S
authors.lastname: Yuan
authors.forename: Wenying
authors.initials: W
authors.lastname: Zhang
authors.forename: Hong
authors.initials: H
authors.lastname: Tang
authors.forename: Jiashe
authors.initials: J
authors.lastname: Zhao
authors.forename: Weihai
authors.initials: W
authors.lastname: Fang
authors.forename: Glenn V
authors.initials: GV
authors.lastname: Lo
mesh_terms: D000225:Adenine / Q000737:chemistry*; D007834:Lasers
chemical_list: D000225:Adenine