Feshbach resonances in electron–molecule scattering by the complex multiconfiguration SCF and configuration interaction procedures: The 1Σ+g autoionizing states of H2
Feshbach resonances in electron–molecule scattering by the complex multiconfiguration SCF and configuration interaction procedures: The 1Σ+g autoionizing states of H2
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通过复杂的多构型 SCF 和构型相互作用程序实现电子-分子散射中的 Feshbach 共振：H2 的 1Σ+g 自电离态
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发表时间：
1985
期刊：
影响因子：
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通讯作者：
C. W. McCurdy
中科院分区：
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作者：
S. Yabushita;C. W. McCurdy
用多组态自洽场方法和组态相互作用(CI)方法，在复基函数的背景下，直接计算了H2最低1Σ+g双激发自电离态的复共振能(位置和宽度)和波函数。这些自电离态是Feshbach共振(而不是形状共振)，单组态自洽场计算不提供关于这些态的寿命的信息。所有这些方法都依赖于复共振能的复变分原理的存在。结果表明，利用较小的轨道空间，MCSCF方法可以给出与全CI方法基本相同的复能量。数值结果与以前的理论结果很好地吻合，特别是使用Schneider和Collins[Phys.Rev.A28,166(1983)]，表明协议不佳……
The complex resonance energies (positions and widths) and wave functions for the lowest 1Σ+g doubly excited autoionizing states of H2 are directly computed by using the multiconfiguration self‐consistent field (MCSCF) method and the configuration interaction (CI) method within the context of the complex basis function technique. These autoionizing states are Feshbach resonances (as opposed to shape resonances), and single‐configuration self‐consistent field calculations provide no information about the lifetimes of such states. All of these methods rely on the existence of a complex variational principle for complex resonance energies. It is shown that by using a small orbital space the MCSCF method can give essentially the same complex energies as the full CI method. Numerical results are in good agreement with previous theoretical results, especially with the optical potential calculation employing a diffuse basis set by Schneider and Collins [Phys. Rev. A 28, 166 (1983)], indicating that poor agreement...