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The iterative Schwinger variational method applied to electron-molecule continuum processes

机译:迭代schwinger变分方法应用于电子 - 分子连续过程

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摘要

We have developed the iterative Schwinger variational method to study electron-molecule scattering problems within the Hartree-Fock approximation. The method is based on the iterative use of the Schwinger variational principle and can obtain exact static-exchange scattering solutions. This approach has been implemented using standard single-center expansion techniques. We present results using the Schwinger variational expression for e-He and e-He^+ collisions and find very rapid convergence of the phase shifts with increasing basis set size. We then discuss the iterative use of the Schwinger variational expression and give results for e-H_2 and e-H^+_2 scattering which show very rapid convergence of the iterative method. We have applied this method to low energy 3-CO_2 scattering and obtained differential and integral elastic scattering cross sections. We determined that the ^2π_u shape resonance in this system occurs at an energy of 5.39 eV with a width of 0.64 eV in contrast to previously published static-exchange results.ududWe have also used the iterative Schwinger variational method to study the valence shell photoionization of N_2 and CO_2 as well as the K-shell photoionization of CO_2. These results agree well with available experimental data. The vibrational branching ratios for photoionization of 3σ_g level of N_2 were found to agree quantitatively with experimental measurements when an adequate number of internuclear spacings were considered. The effects of vibrational averaging on 4σ_g photoionization of CO_2 were also studied. A detailed comparison of the results obtained using the Schwinger method and other theoretical methods for studying photoionization has been made.ududThe iterative Schwinger variational method has proven to be an accurate and efficient method for obtaining Hartree-Fock level scattering solutions, and it has allowed us to study electron-molecule continuum processes in more detail and for larger systems than previously possible.
机译:我们已经开发出了迭代的Schwinger变分方法来研究Hartree-Fock近似中的电子-分子散射问题。该方法基于Schwinger变分原理的迭代使用,可以获得精确的静态交换散射解。已经使用标准的单中心扩展技术来实现此方法。我们使用Schwinger变分表达式给出e-He和e-He ^ +碰撞的结果,并发现随着基本集大小的增加,相移的收敛速度非常快。然后,我们讨论了Schwinger变分表达式的迭代用法,并给出了e-H_2和e-H ^ + _ 2散射的结果,这些结果显示了迭代方法的快速收敛。我们已经将该方法应用于低能3-CO_2散射,并获得了微分和积分弹性散射截面。我们确定该系统中的^2π_u形共振发生在5.39 eV的能量下,宽度为0.64 eV,与之前发表的静态交换结果相反。 ud ud我们还使用了迭代Schwinger变分方法来研究价态N_2和CO_2的壳电离以及CO_2的K壳电离。这些结果与可用的实验数据非常吻合。当考虑到足够数量的核间距时,发现3_2_g水平的N_2光电离的振动分支比与实验测量在数量上是一致的。还研究了振动平均对CO_2的4σ_g光电离的影响。已对使用Schwinger方法和其他理论方法研究光电离的结果进行了详细的比较。 ud ud Schwinger迭代变分方法已被证明是一种获得Hartree-Fock能级散射溶液的准确而有效的方法,并且使我们能够比以前更详细地研究电子分子连续过程,并研究更大的系统。

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    Lucchese Robert Ross;

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  • 年度 1982
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