Theoretical studies of molecular interactions, chemical reactions and spectroscopy

点击翻译按钮获取中文摘要

With the recent advances in ultrafast spectroscopy, which now permit the observation of chemical reactions in real time, there is an ever increasing interest in theoretical studies of chemical reaction dynamics, as they can predict, explain and guide experiments. In particular, molecular dynamics techniques allow the motions of atoms and molecules to be simulated at the microscopic level, providing invaluable information about the mechanism and kinetics of chemical reactions. Dynamical studies are essential since they provide a link between potential energy surfaces calculated by electronic structure theory (quantum chemistry) and experimental measurements of chemical dynamics. In many instances, experimental observables are too convoluted to explain and understand without the help of theory. Furthermore, connection with experiment is crucial for assessing the reliability of computer simulations and theoretical models, which, in turn can be used to improve our fundamental understanding of chemistry.