Bonded excimer in stacked adenines:Semiclassical simulations |
| |
Authors: | DOU YuSheng ZHAO WenHui YUAN Shuai ZHANG WenYing & TANG Hong |
| |
Institution: | 2Department of Physical Sciences,Nicholls State University,Thibodaux,Louisiana 70310,USA |
| |
Abstract: | The nonradiative decay of a π-stacked pair of adenine molecules,one of which was excited by an ultrafast laser pulse,is studied by semiclassical dynamics simulations.This simulation investigation is focused on the effect of the formation of bonded excimer in stacked adenines on the mechanism of ultrafast decay.The simulation finds that the formation of the bonded excimer significantly lowers the energy gap between the LUMO and HOMO and consequently facilitates the deactivation of the electronically excited molecule.On the other hand,the formation of the chemical bond between two stacked adenines restricts the deformation vibration of the pyrimidine of the excited molecule due to the steric effect.This slows down the formation of the coupling between the HOMO and LUMO energy levels and therefore delays the deactivation process of the excited adenine molecule to the electronic ground state. |
| |
Keywords: | stacked adenines bonded excimer semiclassical dynamics simulation |
本文献已被 CNKI 等数据库收录! |
|