CINECA IRIS Institutional Research Information System
IRIS è la soluzione IT che facilita la raccolta e la gestione dei dati relativi alle attività e ai prodotti della ricerca. Fornisce a ricercatori, amministratori e valutatori gli strumenti per monitorare i risultati della ricerca, aumentarne la visibilità e allocare in modo efficace le risorse disponibili.
EnglishThe vertical electronic spectrum of furan is investigated by second and third-order multireference perturbation theory (NEVPT). The excitation energies of the three lowest-energy valence states, as well as the 3l Rydberg states are reported. The effects of the size of the active space and the valence-Rydberg mixing are discussed. The application of the quasi-degenerate NEVPT approach has proved to be necessary in order to handle the consistent valence-Rydberg interactions occurring for the two 1A1+ and 1B2+ valence states. For the three valence states and the low-lying Rydberg states, the computed excitation energies agree with those computed in the more recent high-level theoretical studies.
Scheda prodotto non validato
Attenzione! I dati visualizzati non sono stati sottoposti a validazione da parte dell'ateneo
| Data di pubblicazione: | 2006 | |
| Titolo: | An application of second and third-order n-electron valence state perturbation theory to the calculation of the vertical electronic spectrum of furan | |
| Autori: | PASTORE M.; ANGELI C.; CIMIRAGLIA R. | |
| Rivista: | CHEMICAL PHYSICS LETTERS | |
| Parole Chiave: | NEVPT; MRPT; excited states; heteroaromatic molecules; furan | |
| Abstract: | The vertical electronic spectrum of furan is investigated by second and third-order multireference perturbation theory (NEVPT). The excitation energies of the three lowest-energy valence states, as well as the 3l Rydberg states are reported. The effects of the size of the active space and the valence-Rydberg mixing are discussed. The application of the quasi-degenerate NEVPT approach has proved to be necessary in order to handle the consistent valence-Rydberg interactions occurring for the two 1A1+ and 1B2+ valence states. For the three valence states and the low-lying Rydberg states, the computed excitation energies agree with those computed in the more recent high-level theoretical studies. | |
| Digital Object Identifier (DOI): | 10.1016/j.cplett.2006.06.009 | |
| Handle: | http://hdl.handle.net/11392/517809 | |
| Appare nelle tipologie: | 03.1 Articolo su rivista |
File in questo prodotto:
http://hdl.handle.net/11392/517809
Copyright © 2022