| Autor: |
Roie Dann, Guy Elbaz, Jonathan Berkheim, Alan Muhafra, Omri Nitecki, Daniel Wilczynski, Nimrod Moiseyev |
| Jazyk: |
angličtina |
| Rok vydání: |
2021 |
| Předmět: |
|
| Zdroj: |
Molecules, Vol 26, Iss 17, p 5248 (2021) |
| Druh dokumentu: |
article |
| ISSN: |
1420-3049 |
| DOI: |
10.3390/molecules26175248 |
| Popis: |
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. |
| Databáze: |
Directory of Open Access Journals |
| Externí odkaz: |
|
