Dann Roie, Elbaz Guy, Berkheim Jonathan, Muhafra Alan, Nitecki Omri, Wilczynski Daniel, Moiseyev Nimrod
The Institute of Chemistry, The Hebrew University of Jerusalem, Jerusalem 9190401, Israel.
Faculty of Mechanical Engineering, Technion-Israel Institute of Technology, Haifa 3200003, Israel.
Molecules. 2021 Aug 30;26(17):5248. doi: 10.3390/molecules26175248.
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.
我们证明，有限差分网格法（FDM）可以简单地修改以满足变分原理，并能够计算散射矩阵的实极点和复极点。这些复极点被称为共振，它们给出了处于亚稳态的所研究系统（如分子）的能量和逆寿命。这种方法使得在化学共振现象的研究中可以纳入有限网格法。可能的应用包括计算当分子的键长变化时发生电离的电子自电离共振。或者，该方法可用于计算与具有有限寿命的活化络合物相关的核预解离共振。
