کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5390003 | 1505159 | 2006 | 7 صفحه PDF | دانلود رایگان |
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+and1B2+ 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.
The vertical electronic spectrum of furan is studied by second and third-order multireference perturbation theory (NEVPT). Only the three lowestenergy Ï â Ïâ valence states and the 3s, 3p and 3d Ï- and Ï-type Rydberg states are considered. Particular attention is paid to strong valence-Rydberg mixing occurring for the two ionic valence states.
Journal: Chemical Physics Letters - Volume 426, Issues 4â6, 4 August 2006, Pages 445-451