Jun CAO
Beijing Computational Science Research Center
Abstract: The electronically excited states of molecule are involved in all photochemical processes, so the photochemical reactions are rather complicated. As we know, most chemical reactions take place in solution or condensed phase. When taking into account the environment effect on photochemical processes, photochemical reactions even more complicated, and in many cases they occur in a completely distinct way. Recently, we extend our works from gas phase into solution and condensed phase. To study the photochemical reactions of molecule in solution, it is necessary to adopt some tactic methods. Here we adopt the combination of Surface Hopping algorithm with the QM/MM method to achieve our goal. We implement this combined method, then employ it to two test examples.
Location: 606 Conference Room
Date and time: Dec 23, 2011   14:30