Use of bound state methods to calculate partial and total widths of shape resonances
Use of bound state methods to calculate partial and total widths of shape resonances
复制标题
使用束缚态方法计算形状共振的部分宽度和总宽度
DOI：
10.1039/d3cp04154a
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发表时间：
2023
影响因子：
3.3
通讯作者：
Sommerfeld, Thomas
中科院分区：
文献类型：
--
作者：
Falcetta, Michael F.;Fair, Mark C.;Slimak, Stephen R.;Jordan, Kenneth D.;Sommerfeld, Thomas
在这项工作中，我们研究了一个用于模拟从2Πg N2临时阴离子到2Π CO临时阴离子平滑过渡的二元模型系统的2Π共振。该模型系统的优点是可以直接比较散射和束缚态（L2）方法，而不会混淆电子相关效应。具体来说，我们比较了用复Kohn变分（CKV）方法获得的共振参数与稳定化、复吸收势和正则化解析延拓计算得到的共振参数。CKV计算提供了纵波和d波宽度，它们的总和提供了总宽度的很好的近似值。然后，我们证明了用改进的约束状态方法得到的宽度取决于所采用的基集：它可以是总宽度、部分宽度或部分宽度的不确定和。只要选择合适的基集，约束状态方法得到的宽度与CKV结果吻合得很好。
In this work we study the 2Π resonances of a two-site model system designed to mimic a smooth transition from the 2Πg temporary anion of N2 to the 2Π temporary anion of CO. The model system possesses the advantage that scattering and bound state (L2) methods can be directly compared without obfuscating electron-correlation effects. Specifically, we compare resonance parameters obtained with the complex Kohn variational (CKV) method with those from stabilization, complex absorbing potential, and regularized analytical continuation calculations. The CKV calculations provide p-wave and d-wave widths, the sum of which provides a good approximation of the total width. Then we demonstrate that the width obtained with modified bound state methods depends on the basis set employed: It can be the total width, a partial width, or an ill-defined sum of partial widths. Provided the basis set is chosen appropriately, widths from bound state methods agree well with the CKV results.