Theory of coherent control of photochemical reaction dynamics at conical intersections, with applications to biomolecules

这个德国和日本合作项目的目的是发展理论和计算工具，用于研究在势能曲面的锥形相交处显式非绝热超快动力学的激光控制。德国团队在从头开始探索锥形交叉点，构建多维势能面和多维量子波包动力学方面贡献了经验。日本团队的贡献在于其对最优控制理论的深刻理解。我们希望用计算方法探索激光控制在光生物学中起重要作用的超快反应的可能性，如氨基酸和DNA碱基中的氢分离和氢转移反应，这些反应是由排斥的1ps*激发态及其与1pp*和S0态的锥形交叉驱动的。我们期望能够为未来生物分子光化学反应激光控制实验的设计提供指导原则。

The aim of this German-Japanese collaboration project is the development of the theory and the computational tools for the investigation of the laser control of explicity nonadiabatic ultrafast dynamics at conical intersections of potential-energy surfaces. The German group contributes its experience with the ab initio exploration of conical intersections, the construction of multi-dimensional potential-energy surfaces, and multi-dimensional quantum wave-packet dynamics. The contribution of the Japanese group is its profound knowledge of optimal control theory. We wish to explore with comutational methods the possibility of laser control of ultrafast reactions which play an important role in photobiology, such as hydrogen- detachment and hydrogentransfer reactions in amino acids and DNA bases which are driven by repulsive 1ps* excited states and their conical intersections with 1pp* and S0 states. We expect to be able to provide guiding principles for the design of future laser control experiments on photchemical reactions in biomolecules.