首页> 外文期刊>Molecular Physics:An International Journal at the Interface Between Chemistry and Physics >A Lippmann-Schwinger approach for the determination of photoionization and photodetachment cross sections based on a partial wave Green's function expansion and configuration interaction wave functions
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A Lippmann-Schwinger approach for the determination of photoionization and photodetachment cross sections based on a partial wave Green's function expansion and configuration interaction wave functions

机译:Lippmann-Schwinger方法,基于偏波格林函数展开和构型相互作用波函数确定光电离和光解离截面

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A computational approach is presented for determining partial differential cross sections for molecular photodetachment and photoionization. The approach, which extends a recent treatment of negative ion photodetachment, uses multireference configuration interaction wave functions to describe both the target or residual molecule and its interaction with the scattered electron and can treat states of the residual molecule which can be described adiabatically or are non-adiabatically coupled by conical intersections. Antisymmetry is taken into account in an approximate manner and a Lippmann-Schwinger equation is used to treat the interaction of the ionized/detached electron with the residual molecule. A partial wave expansion of the requisite Green's functions enables a unified treatment of photoionization and photodetachment and achieves computational efficiencies. A matrix representation of the quantities appearing in the iterated solution to the Lippmann-Schwinger equation using the radial Green's function permits the iterated solution to be summed eliminating potential convergence issues. Two methods for determining the radial Green's functions are presented. In the standard approach the Green's function is determined using the regular and irregular solutions to the corresponding homogeneous equation. The numerical issues associated with this well-studied form of the Green's function are non-trivial. An alternative approach is introduced which uses the complex scaling technique to construct the relevant matrix elements of the Green's function. The degree of simplification achieved in this way is significant.View full textDownload full textKeywordsphotoionization, photodetachment, partial differential cross sections, photoelectron spectroscopyRelated var addthis_config = { ui_cobrand: "Taylor & Francis Online", services_compact: "citeulike,netvibes,twitter,technorati,delicious,linkedin,facebook,stumbleupon,digg,google,more", pubid: "ra-4dff56cd6bb1830b" }; Add to shortlist Link Permalink http://dx.doi.org/10.1080/00268976.2012.675447
机译:提出了一种计算方法,用于确定分子光分离和光电离的部分微分截面。该方法扩展了对负离子光解离的最新治疗方法,它使用多参考配置相互作用波函数来描述目标分子或残余分子以及其与散射电子的相互作用,并且可以处理可以绝热描述或非饱和描述的残余分子的状态。 -通过圆锥形相交绝热耦合。近似地考虑了反对称性,并且使用Lippmann-Schwinger方程来处理电离/脱离的电子与残留分子的相互作用。必要的格林函数的部分波扩展可实现对光电离和光电离的统一处理,并实现计算效率。使用径向格林函数对Lippmann-Schwinger方程的迭代解中出现的数量进行矩阵表示,可以对迭代解进行求和,从而消除了潜在的收敛问题。介绍了两种确定径向格林函数的方法。在标准方法中,格林函数使用相应齐次方程的正则和不规则解来确定。与格林函数的这种经过充分研究的形式相关的数字问题并非无关紧要。引入了一种替代方法,该方法使用复杂的缩放技术来构造格林函数的相关矩阵元素。以这种方式实现的简化程度非常重要。查看全文下载全文关键字光电离,光解离,偏微分截面,光电子能谱相关var addthis_config = {ui_cobrand:“泰勒和弗朗西斯在线”,service_compact:“ citeulike,netvibes,twitter,technorati, Delicious,linkedin,facebook,stumbleupon,digg,google,更多”,发布号:“ ra-4dff56cd6bb1830b”};添加到候选列表链接永久链接http://dx.doi.org/10.1080/00268976.2012.675447

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