The electronic states of furan studied by VUV absorption, near-threshold electron energy-loss spectroscopy and ab initio multi-reference configuration interaction calculations

Integral elastic, electronic-state, ionization, and total cross sections for electron scattering with furfural

“…6,7 This structural similarity also produces comparable features in their ground and excited state electronic structures (extensive discussion of the electronic structures of furan and furfural is available 4,5,[28][29][30] ), so that a comparison between their complementary cross sections might be feasible. In this case, the band I electronicstates in furfural 4,7 might correspond to the excitation of the 3 B 2 electronic-state in furan.…”

The elusive excited states of bithiophene: a CASPT2 detective story

“…Spectroscopy of 5-membered heterocyclic rings has been extensively studied for several decades [1][2][3][4][5][6][7][8][9][10][11][12][13][14][15]. Excited states of thiophene attracted particular attention as this molecule constitutes the smallest building block of oligo and polythiophenes-materials extensively used in organic electronics [16][17][18][19][20].…”

The electronic states of 1,2,3-triazole studied by vacuum ultraviolet photoabsorption and ultraviolet photoelectron spectroscopy, and a comparison with ab initio configuration interaction methods

“…(1) with IE 1 = 10.123(2) eV and δ 0.097 (4), where IE 1 is very close to the experimental value 10.128(2) eV (Table I) point, the results indicate a 2b 1 nd series. This type of series is not unknown, with similar long sequences being found for pyrrole (1a 2 nd) 42,43 and furan (1a 2 nd); 44 both of these molecules are isoelectronic with 123T. However, if the 8.510 eV band is included in a plot of energy versus (1/n*) where n* = n-δ, then the extrapolated value for IE 1 rises to 10.137 (2) eV.…”

“…This possibility is currently under investigation. We have previously noted 44 that the quantum defect for an apparently 4d state in furan at 7.525 eV, which was based upon the 2 A 2 ionic state, had an anomalous quantum defect when compared to the 3d analogue. This series had previously been labeled as 1a 2 nf by Cooper et al 46 The f-assignment was chosen because the n = 3 member was missing.…”

“…The quantum defect for the apparently 1a 2 3d state (7.525 eV) in furan was anomalous when compared to the higher nd members. 44 Subsequently, a strong band at 8.01 eV in furan was observed in the (3 + 1) resonance-enhanced multiphoton ionization (REMPI) spectrum 45,46 where it was assigned as an 1a 2 4f state on the grounds that the 1a 2 3d analogue was not observed.…”