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中文摘要：
本项目在量子耗散体系动力学随机理论与模拟方法、级联方程组方法、电荷转移动力学、反应分子体系全局势能面构建以及相关的量子动力学、van der Waals复合物光谱以及重要酶催化反应等方面取得进展。采用所发展的随机和/或确定性级联方程方法，研究零温自旋－玻色模型动力学，发现强耗散情况下为速率过程，且时间标度不变；探讨了电荷转移反应的微观机理，得到速率常数的解析表达式, 以及级联主方程与Zusman方程的关联，深入分析了Marcus反转和Kramers翻转等物理实质，和量子溶剂化等效应；构建了FH2、 ClH2、HO2等重要反应体系的准确势能面，与实验相结合，揭示反应过程中共振态、Born－Oppenheimer近似的有效性、统计行为等基本特征；改进了常用的刚性单体模型，使得计算van der Waals体系的高精度振转光谱成为可能；采用路径积分蒙特卡洛方法研究了簇合物HeN-CO2（N＝1－20）光谱随尺度的变化所表现出的量子统计效应，解释了相关的实验结果。
结论摘要：
英文主题词quantum dynamics; quantum dissipation; potential energy surface; reaction dynamics; complex system
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期刊论文
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