引用本文:
【打印本页】   【HTML】   【下载PDF全文】   View/Add Comment  【EndNote】   【RefMan】   【BibTex】
←前一篇|后一篇→ 过刊浏览    高级检索
本文已被:浏览 1200次   下载 1146 本文二维码信息
码上扫一扫!
分享到: 微信 更多
Quantum Mechanical Reactive Scattering Theories and Their Applications
Zhang Jun, Sun Xiaomin, Cai Zhengting*, Feng Dacheng
Institute of Theoretical Chemistry, Shandong University, Ji’nan 250100
Abstract:
All the microscopic and dynamic information of a chemical change from the reactant to the product can be obtained using the laser and crossed molecular beam techniques. They can yield many interesting physical measurements such as differential reaction cross section, integral reaction cross section, excitation function, quantum state distribution and et al. Based on this, the chemical reaction kinetics were developed from the macroscopic to the microscopic elementary state-to-state level. Quantum mechanical reactive scattering theories can give the most complete description of all elementary state-to-state bimolecular reactions allowed by natural law. In this review, several current quantum mechanical reactive scattering methods, such as time-dependent wave packet propagation, closed-coupling differential equation, the S-matrix variational approach and a linear combination of arrangement channels-scattering wavefunction and their applications are given. In addition, further development of the aforementioned theories is also explored.
Key words:  Elementary chemical reaction, State-to-state change process, Molecular reaction dynamics, Quantum mechanical reactive scattering theories
FundProject:
量子反应散射理论及其应用
张君, 孙孝敏, 蔡政亭*, 冯大诚
山东大学理论化学研究所,济南,250100
摘要:
用交叉分子束和激光技术能够获得从反应物到产物化学变化过程中全部微观的、动态的知识,从而把化学反应动力学发展到基元反应的态 态层次.量子反应散射理论能够对自然定律所容许的所有基元双分子态-态反应作出最完整的描述.对当前分子反应动力学领域常用的几种量子反应散射理论计算方法,如含时波包传播法,紧耦合微分方程法,散射矩阵变分法及排列通道线性组合-散射波函数法的原理及其应用作简单介绍,同时对发展动向作出展望.
关键词:  基元化学反应  态-态反应  分子反应动力学  量子反应散射理论
DOI:10.1088/1674-0068/18/6/849-855
分类号: