Conversion of bound states to resonances with changing internuclear distance in molecular anions
Conversion of bound states to resonances with changing internuclear distance in molecular anions
复制标题
随着分子阴离子核间距离的变化，束缚态向共振的转化
DOI：
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发表时间：
1983
期刊：
影响因子：
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通讯作者：
A. Hazi
中科院分区：
文献类型：
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作者：
Jack G. Lauderdale;C. W. McCurdy;A. Hazi
用复自洽场（CSCF）方法计算了F−2的最低2 <$+u自分离共振态和N−2的2 <$g共振态的复势能曲线。计算得到的N−2的2 μ g共振宽度与核间距的函数关系与以前用其他方法计算的结果非常一致。在这些实施例中，阴离子和中性分子的SCF能量在不同于阴离子的SCF能量变得复杂的核间距离处交叉。我们发现这是形状共振态的SCF描述的一般特征。相关效应似乎是至关重要的，在确定的行为的共振态的交叉区域。
The complex self‐consistent field (CSCF) method has been used to compute the complex potential‐energy curves of the lowest 2Σ+u autodetaching resonance state of F−2 and the 2Πg resonance state of N−2. The calculated width of the 2Πg resonance of N−2 as a function of internuclear distance is in excellent agreement with the results of previous calculations by other methods. The SCF energies of the anion and the neutral molecule in these examples cross at an internuclear distance different from that at which the SCF energy of the anion becomes complex. We find this to be a general feature of the SCF description of shape resonance states. Correlation effects appear to be of critical importance in determining the behavior of the resonance states in the crossing region.