| Autor: |
Gayvert JR; Department of Chemistry, Boston University, Boston, Massachusetts 02215, United States., Bravaya KB; Department of Chemistry, Boston University, Boston, Massachusetts 02215, United States. |
| Jazyk: |
angličtina |
| Zdroj: |
The journal of physical chemistry. A [J Phys Chem A] 2022 Aug 04; Vol. 126 (30), pp. 5070-5078. Date of Electronic Publication: 2022 Jul 26. |
| DOI: |
10.1021/acs.jpca.2c04892 |
| Abstrakt: |
The complex absorbing potential (CAP) approach offers a practical tool for characterization of energies and lifetimes of metastable electronic states, such as temporary anions and core ionized states. Here, we present an implementation of the smooth Voronoi CAP combined with the equation-of-motion coupled cluster with single and double substitutions method for metastable states. The performances of the smooth Voronoi CAP and box CAP are compared for different classes of systems: resonances in isolated molecules and localized and delocalized resonances in molecular clusters. The benchmark calculations show that the Voronoi CAP is generally more robust when applied to molecular clusters, but box CAPs are equally reliable for localized resonances or in the cases when the resonance does not exhibit significant electron density delocalization into the intramolecular region. As such, the choice of the CAP shape and onset should be guided by the character of the metastable states. |
| Databáze: |
MEDLINE |
| Externí odkaz: |
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