Quantum Operator Approaches to Condensed Phase and Multidimensional Reaction Dynamics

纽约阿尔伯特·爱因斯坦医学院生理和生物物理系的Steven D. Schwartz由化学学部物理化学项目资助，研究凝聚态和多维反应动力学的量子算子方法。在本提案中，PI开发的多维量子动力学的演化算符方法将用于讨论凝聚态介质中化学反应的动力学。该技术将得到改进和进一步发展，特别是在处理非线性效应方面。这些结果将用于研究苯甲酸中的质子隧穿和酶中的质子转移。本研究将建立凝聚态化学动力学的第一性原理理论。这种工作的应用范围是所有的化学和生物学，在第一原理的复杂性范围内。

Steven D. Schwartz of the Department of Physiology and Biophysics of the Albert Einstein College of Medicine in New York is funded by the Physical Chemistry Program of the Chemistry Division to study quantum operator approaches to condensed phase and multidimensional reaction dynamics. In this proposal the evolution operator approach to multidimensional quantum dynamics developed by the PI will be used to discuss the kinetics of chemical reactions in condensed media. The technique will be improved and further developed, in particular to deal properly with nonlinear effects. These results will be used to study proton tunneling in benzoic acid and proton transfer in enzymes. This research will develop a first principles theory for chemical kinetics in condensed phase. The range of application of such work is all of chemistry and biology, within the limits that the complexity of a first principles approach.