Electron impact ionization of small molecules at intermediate energies: the molecular R-matrix with pseudostates method
Electron impact ionization of small molecules at intermediate energies: the molecular R-matrix with pseudostates method
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中等能量小分子的电子碰撞电离：采用赝态方法的分子 R 矩阵
DOI：
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发表时间：
2005
期刊：
影响因子：
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通讯作者：
Jonathan Tennyson
中科院分区：
文献类型：
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作者：
Jimena D. Gorfinkiel;Jonathan Tennyson
本文详细介绍了中能电子与分子碰撞的从头计算方法。赝态分子R矩阵方法是基于在紧耦合展开式中包含离散的连续态。这种方法允许，第一次，完全从头计算截面的电子碰撞电离的分子，以及电子激发以上的第一电离阈值的计算。该方法具有通用性，可应用于多电子靶。与H+3和H2碰撞的结果。详细说明了进行成功计算所需的数值考虑。
A procedure for the ab initio study of electron–molecule collisions at intermediate energies is presented in detail. The molecular R-matrix with pseudostates method is based on the inclusion of discretized continuum states in the close-coupling expansion. This method allows, for the first time, the calculation of totally ab initio cross sections for electron impact ionization of molecules as well as for electronic excitation above the first ionization threshold. The method is general and can be applied to multielectron targets. Results for collisions with H+3 and H2 are presented. Numerical considerations necessary for performing a successful calculation are detailed.