三原子分子非绝热传能动力学的研究进展  

Research Advances on Nonadiabatic Energy Transfer Dynamics for Triatomic Molecules

作　　者：安丰 胡茜茜 谢代前[1] AN Feng;HU Xixi;XIE Daiqian(Key Laboratory of Mesoscopic Chemistry,Ministry of Education,School of Chemistry and Chemical Engineering,Nanjing University,Nanjing 210023,China;Kuang Yaming Honors School,Institute for Brain Sciences,Nanjing University,Nanjing 210023,China)

机构地区：[1]介观化学教育部重点实验室,南京大学化学化工学院,南京210023 [2]南京大学匡亚明学院,脑科学研究院,南京210023

出　　处：《高等学校化学学报》2021年第7期2103-2110,共8页Chemical Journal of Chinese Universities

基　　金：国家自然科学基金(批准号:21733006,22073042,U1932147)资助.

摘　　要：涉及非绝热跃迁的众多碰撞传能过程在大气、星际、燃烧化学以及化学激光中都起着至关重要的作用.这类传能过程通常涉及到多个电子态,包含多种非绝热效应,使得理论研究中的透热势能面构建和动力学计算都极具挑战.本文以C(^(1)D)+N_(2)(^(1)Σ_(g)^(+))与I(^(2)P_(3/2))+O_(2)(a^(1)Δ_(g))两个非绝热传能体系为例,介绍了小分子非绝热传能动力学中透热势能矩阵、透热势能面,以及锥形交叉和自旋轨道耦合等方面的研究进展,综述了上述两个非绝热传能体系的动力学机制,并阐明了非绝热效应在这些过程中的重要作用.The collision energy transfer processes involving nonadiabatic transition play important roles in atmosphere,interstellar,combustion chemistry,and chemical lasers.Since such energy transfer processes usually involve a variety of nonadiabatic effects between multiple electronic states,theoretical studies on the diabatic potential energy surfaces and dynamics calculations are very challenging.In this paper,we review the calculation methods of the diabatic potential energy matrices,the diabatic potential energy surfaces,the coni⁃cal intersections,and spin-orbit couplings in the nonadiabatic energy transfer dynamics,focused on two impor⁃tant nonadiabatic energy transfer processes of C(^(1)D)+N_(2) and I(^(2)P_(3/2))+O_(2)(a^(1)Δ_(g)).The dynamics of both two non⁃adiabatic energy transfer processes are discussed and summarized.The importance of the nonadiabatic effects in these processes is also revealed.

关 键 词：非绝热效应 自旋轨道耦合 锥形交叉 势能面 量子动力学 

分 类 号：O643.12[理学—物理化学]