小分子光解动力学的理论研究

光解过程是化学中的核心问题之一。量子态分辨的光解动力学可以使人们在原子与分子的层次上深刻理解光解反应的机制。态-态水平的光解动力学在过去四十年中取得了长足的进步,实验和理论的相互结合极大地促进了我们对光解反应本质的认识。本文综述了小分子态-态光解动力学的理论研究进展,总结了H2O和CH3I这两个最具代表性体系的态-态光解动力学研究成果,并提出了该领域未来面临的挑战。

Theoretical Studies for Photodissociation Dynamics of Small Molecules

Photodissociation is one of the key issues in chemistry.Quantum state resolved photodissociation dynamics provides us the remarkable understanding for the photodissociation reaction mechanism at the atomic and molecular level.Our knowledge about the nature of the photodissociation process is largely enriched with the combination of experimental and theoretical studies and great advances have been achieved for the state-to-state photodissociation dynamics in the last 40 years.This article reviews the progress in theoretical studies for state-to-state photodissociation dynamics of small molecules and summarizes the photodissociation dynamics for H2O and CH3I.Finally,the open questions and challenges in this field are also addressed.