An application of second and third-order n-electron valence state perturbation theory to the calculation of the vertical electronic spectrum of furan

Pastore, Mariachiara; Angeli, Celestino; Cimiraglia, Renzo

doi:10.1016/j.cplett.2006.06.009

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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.

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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, Mariachiara ANGELI, Celestino CIMIRAGLIA, Renzo
Data di pubblicazione:	2006
Rivista:	CHEMICAL PHYSICS LETTERS
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.
Handle:	http://hdl.handle.net/11392/517809
Appare nelle tipologie:	03.1 Articolo su rivista

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