论文标题
通过有限差分网格法的分解解决方案
Variational solutions for Resonances by a Finite-Difference Grid Method
论文作者
论文摘要
我们证明，可以简单地修改有限差网格方法（FDM），以满足变异原理并启用散射矩阵的真实和复杂极点的计算。这些复杂的极点被称为共振，并提供了正在研究的系统（例如分子）中的能量和逆寿命。这种方法允许将有限的网格方法纳入化学中的共振现象。可能的应用包括计算当分子的键长变化时发生电离时发生的电子自动离子共振。或者，该方法可以应用于计算与有限寿命的活性复合物相关的核前共振共振。
We demonstrate that the finite difference grid method (FDM) can be simply modified to satisfy the variational principle and enable calculations of both real and complex poles of the scattering matrix. These complex poles are known as resonances and provide the energies and inverse lifetimes of the system under study (e.g., molecules) in metastable states. This approach allows incorporating finite grid methods in the study of resonance phenomena in chemistry. Possible applications include the calculation of electronic autoionization resonances which occur when ionization takes place as the bond lengths of the molecule are varied. Alternatively, the method can be applied to calculate nuclear predissociation resonances which are associated with activated complexes with finite lifetimes.
