振动激发态分子的反应动力学研究

项目名称： 振动激发态分子的反应动力学研究

项目编号： No.91221301

项目类型： 重大研究计划

立项/批准年度： 2013

项目学科： 物理学I

项目作者： 张东辉

作者单位： 中国科学院大连化学物理研究所

项目金额： 450万元

中文摘要： 在重大研究计划“单量子态的探测及相互作用”的支持下，我们在分子单量子态制备与相互作用研究方面开展了一系列研究工作，在振动基态分子反应动力学研究与振动态激发分子束制备技术发展方面取得了重大进展。本集成项目拟紧密结合量子动力学理论与分子束实验，深入研究振动激发态H2,H2O,NH3，CH4等分子及其它们同位素取代物反应与光解动力学。振动激发的反应物分子在许多重要的燃烧、大气、星际化学反应过程中广泛存在并扮演了重要的角色，对人类的生产和生活具有实际的意义。实验上进一步发展基于相干激发的振动态激发分子束制备技术和分子量子态探测技术；理论上构建高精度势能面和发展多原子态-态动力学方法。研究不仅将极大提高我们的振动态激发分子动力学实验与理论研究能力，也将提高我们对振动态激发分子动力学本质机理及其在燃烧、大气、星际化学过程中所扮演角色的认识，帮助我们探索利用振动激发控制化学反应。

中文关键词： 振动激发态；反应动力学；量子动力学；势能面；微分截面

英文摘要： Under the support of the NSFC major research plan “Detection and Interaction of Single Quantum State”, we carried out researches on preparation of molecular beam in single quantum state and their interactions with other atoms/molecules, and achieved important progress on molecular reaction dynamics with reagent molecules in their ground vibrational state, as well as on the techniques to prepare molecule beams in vibrational excited states. In this integration proposal, we plan to conduct joint theoretical and experimental studies on reaction and photodissociation dynamics of H2, H2O, NH3, CH4 molecules and their isotope analogies in their vibrationally excited states. Vibrational excited reagents play important roles in many important combustion, atmospheric, and interstellar processes, therefore are of practical importance to life and production of our society. On experimental side, we will further develop the techniques to prepare vibrational excited molecular beams through controlled coherent excitations and to detect molecules with quantum states resolved. Theoretically, we will construct accurate potential energy surfaces and develop state-to-state quantum dynamics methods for polyatomic reactions. The joint research will not only improve our experimental and theoretical capabilities on studying molecular

英文关键词： vibrational excitation；reaction dyanmics；quantum dynamics；potential energy surface；differential cross section