论文标题
国家对状态反应性差异截面中共振结构的数值重杆分析
Numerical Regge pole analysis of resonance structures in state-to-state reactive differential cross sections
论文作者
论文摘要
这是三个程序的集合中的第三个（也是最后一个）代码[Sokolovski等人（2011），Akhmatskaya等（2014）]，该程序用于分析数值数据的分析，这些数据是在原子 - diatom化学反应的准确模拟中获得的。我们的目的是提供对反应角散射中共振效应的复杂角动量（CAM）分析的FORTRAN代码的详细描述[有关积分反应性横截面的CAM分析，请参见[Akhmatskaya等人（2014）]。该代码评估了在指定的能量范围内，Regge轨迹（或轨迹）对差分横截面的贡献。贡献是在[Dobbyn等人（2007），Sokolovski和Msezane（2004），Sokolovski等人（2007）中所描述的方法计算得出的。通过分析持续的S-Matrix元素获得regge Pole的位置和残基，该元素使用PADE II程序[Sokolovski等人（2011）]进行了数值计算的总角动量的物理整数值。该代码代表反应性散射幅度作为对应于原子快速“直接”交换的组件的总和，而反应物形成长寿命的中间配合物的各种情况，能够完成几个旋转，然后再分解为产品。该软件包已在代表模型以及F + H2-> HF + H基准反应上成功测试。文本中给出了几个详细的示例。 PACS：34.50.lf，34.50.pi
This is the third (and the last) code in a collection of three programs [Sokolovski et al (2011), Akhmatskaya et al (2014)] dedicated to the analysis of numerical data, obtained in an accurate simulation of an atom-diatom chemical reaction. Our purpose is to provide a detailed description of a FORTRAN code for complex angular momentum (CAM) analysis of the resonance effects in reactive angular scattering [for CAM analysis of integral reactive cross sections see [Akhmatskaya et al (2014)]. The code evaluates the contributions of a Regge trajectory (or trajectories) to a differential cross section in a specified range of energies. The contribution is computed with the help of the methods described in [Dobbyn et al (2007), Sokolovski and Msezane (2004), Sokolovski et al (2007)]. Regge pole positions and residues are obtained by analytically continuing S-matrix element, calculated numerically for the physical integer values of the total angular momentum, into the complex angular momentum plane using the PADE II program [Sokolovski et al (2011)]. The code represents a reactive scattering amplitude as a sum of the components corresponding to a rapid "direct" exchange of the atom, and the various scenarios in which the reactants form long-lived intermediate complexes, able to complete several rotations before breaking up into products. The package has been successfully tested on the representative models, as well as the F + H2->HF+H benchmark reaction. Several detailed examples are given in the text. PACS:34.50.Lf,34.50.Pi
