Electron-polyatomic Scattering and Simulation of Heat Flow for Reactive Plasma Research

我们有一个构造的计算机代码来计算离子原子聚集系统的交叉部分，这将增加超过3个电子。“Alchemy”是用来替代电子能源和伪分子系统的。We adopt Slater type atomic orbitals as basis functions and can obtain results of very high precision by using "Alchemy"。Several codes are made to calclate matrix elements of non-adiabatic coupling terms by using the？efunctions and to solve coupled equations for a collision system。We calculated electron capture in collision of Al-D12 + Al-D1 with He and He-D12 + Al-by using the codes and obtained more reliable cross sections。直线轨迹近似已经被许多调查者采纳了。我们用直线轨迹计算的交叉部分，用库仑轨迹计算的交叉部分，以找到较大的轨迹效应。We also investigated charge tranfer in collision of SiイイD14+イエD1 with He and obtained reasonable cross sections。我们将继续对电荷转移的研究对C-D14 + C-D1 + H，Cl-D17 + C-D1 + H和其他聚合系统进行使用代码构建在此研究中。关于十年前，我们为电子聚合研究中的连续多散射方法的计算机代码。We developed research of electron scattering with polyatomic molecules， such as CHイD24イD2， CHイD23イD2FイD2， CHFイD23イD2， CFイD24イD2， COイD22イD2， CイD22イD23イD24イD2， CイD23イD2， CイD23イD2， CイD23イD2FイD2，使用该代码和其他代码，然后生成。在若干期刊中发表的研究结果。我们在这次对电子和原子集合的研究进行了仿真，并且只对反应性等离子体研究的热流进行了研究。其他研究小组正在开发模拟代码。我们有一个计划来参加联合研究小组。

We have constructed computer codes to calculate cross sections for ion-atom collision system involving more than 3 electrons. "Alchemy" is used to obtain electronic energies and wavefunctions of pseude-molecular systems. We adopt Slater type atomic orbitals as basis functions and can obtain results of very high precision by using "Alchemy". Several codes are made to calclate matrix elements of non-adiabatic coupling terms by using the wavefunctions and to solve coupled equations for a collision system.We calculated electron capture in collision of AlィイD12+ィエD1 with He and HeィイD12+ィエD1 with Al by using the codes and obtained more reliable cross sections. Straight line trajectry approximation have been adopted by many investigators. We calculated cross sections with straight trajectory and those with Coulomb trajectry to find large trajectory effect. We also investigated charge tranfer in collision of SiィイD14+ィエD1 with He and obtained reasonable cross sections. We will continue investigation of charge transfer for CィイD14+ィエD1 + H, ClィイD17+ィエD1 + H and other collision systems by using codes constructed in this research.About ten years ago, we made computer codes of continuum multiple scattering method for electron-polyatomic collision research. We developed research of electron scattering with polyatomic molecules, such as CHィイD24ィエD2, CHィイD23ィエD2F, CHィイD22ィエD2FィイD22ィエD2, CHFィイD23ィエD2, CFィイD24ィエD2, COィイD22ィエD2, CィイD22ィエD2HィイD22ィエD2, CィイD23ィエD2HィイD28ィエD2, and CィイD23ィエD2FィイD28ィエD2, using the code and other codes made thereafter. Results of the researches were published in several journals.We put emphasis on researches of electronic and atomic collisions at this time and only investigated numerical simulation of heat flow of reactive plasma research. Other research group is developing simulation codes . We have a plan to make joint researches into the group.