Artikel ; Online: On the performance of second-order approximate coupled-cluster singles and doubles methods for non-valence anions.
Physical chemistry chemical physics : PCCP
2024 Band 26, Heft 3, Seite(n) 1809–1818
Abstract: We investigate the capability of several variants of the second-order approximate coupled-cluster singles and doubles (CC2) method to describe dipole-bound, quadrupole-bound, and correlation-bound molecular anions. The binding energy of anions formed by ... ...
| Abstract | We investigate the capability of several variants of the second-order approximate coupled-cluster singles and doubles (CC2) method to describe dipole-bound, quadrupole-bound, and correlation-bound molecular anions. The binding energy of anions formed by electron attachment to closed-shell molecules is computed using the electron attachment variant of CC2 (EA-CC2), whereas anions with a closed-shell ground state are treated with the standard CC2 method that preserves the number of particles. We find that EA-CC2 captures the binding energies of dipole-bound radical anions quite well, whereas results for other types of non-valence anions are less reliable. We also test the performance of semi-empirical spin-scaling factors for all types of non-valence anions and observe that the spin-scaled CC2 variants generally do not provide more accurate binding energies for dipole-bound anions, while the binding energies of quadrupole-bound and correlation-bound anions are improved. As exemplary applications of EA-CC2, we investigate the dipole-bound anions of the steroids cortisol, progesterone, and testosterone. In addition, we characterize electron attachment to |
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| Sprache | Englisch |
| Erscheinungsdatum | 2024-01-17 |
| Erscheinungsland | England |
| Dokumenttyp | Journal Article |
| ZDB-ID | 1476244-4 |
| ISSN | 1463-9084 ; 1463-9076 |
| ISSN (online) | 1463-9084 |
| ISSN | 1463-9076 |
| DOI | 10.1039/d3cp05923e |
| Datenquelle | MEDical Literature Analysis and Retrieval System OnLINE |
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