2016年度 物質生命理工学科コロキウム

Theory and simulation of the excited-state molecular reaction dynamics and electronic spectroscopy
朱 超原（Chaoyuan Zhu）先生（臺灣國立交通大學）

日時/場所	2016年6月18日（土）13:30-15:30 L-821（図書館会議室）

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Theory and simulation of the excited-state molecular reaction dynamics and electronic spectroscopy
朱 超原（Chaoyuan Zhu）先生　（臺灣國立交通大學）

Born-Oppenheimer approximation is an important tool for solving Schrödinger equations and results in ground electronic state, on which transition state plays an important role for chemical reactions. However, chemical reactions induced by photo-exciting molecule to electronically excited states are mostly governed by conical intersections and intersystem crossings. Infrared molecular spectroscopy arises from vibrational motion on the same electronic state, while UV-visible molecular spectroscopy arises from vibronic transition between different electronic states. The simple and accurate theoretical method to compute nonadiabatic switching probability is essential for large-scale on-the-fly trajectory surface hopping molecular dynamics. Franck-Condon factors corrected by simple and accurate algorithm is key to improve molecular spectroscopy simulation in both gas and solution phases. Various real-system simulations in comparison with experimental observations are demonstrated with the present theoretical methods.

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