Analysis of the c3Π(v=0, 1) State on the Basis of the 3A Band System in the 12C16O, 13C16O, and 14C16O Molecules

Orbital-free embedding applied to the calculation of induced dipole moments in CO2⋯X (X=He, Ne, Ar, Kr, Xe, Hg) van der Waals complexes

“…The electronic factor was determined to be H e = 323± 40 cm −1 . This study is inconsistent with a previous study by Hakalla 15 and we conclude that the new 3A band reported in that study for 12 C 16 O is not associated with the c 3 ⌸͑v =1͒ state.…”

“…Our lack of observation does not necessarily mean that the band does not exist as it would be a forbidden transition and its intensity would depend on the degree of "intensity borrowing" from neighboring allowed transitions. However, we shall show that the band that we observe at Ϸ94 225 cm −1 is the c -X ͑1-0͒ band and we therefore conclude that the new 3A band reported by Hakalla 15 for 12 C 16 O is not associated with the c 3 ⌸ ͑v =1͒ state.…”

“…This other study, by Hakalla, reported new but weak rotationally resolved bands in the 3A emission band system of 12 C 16 O and its isotopomer 13 C 16 O, recorded in the ninth or tenth order of a 2 m Ebert spectrograph. 14,15 The upper state of these bands was assigned to the c 3 ⌸ ͑v =1͒ state but only a partial rotational analysis was given, where it was reported that the state had an unidentified perturbation. An energy difference of ⌬G 1-0 = 1775.7665± 0.0041 cm −1 for 12 …”

“…The upper state of these bands was assigned to the c 3 ⌸ ͑v =1͒ state but only a partial rotational analysis was given, where it was reported that the state had an unidentified perturbation. An energy difference of 1775.7665± 0.0041 cm −1 between the v = 0 and 1 levels for 12 C 16 O was reported 15 from which a c 3 ⌸ ͑v =1͒ state term value of 93 852 cm −1 can be derived. This value appears significantly different by about 430 cm −1 ͑0.05 eV͒ to that determined by Mazeau et al 13 The k 3 ⌸ valence state also occurs in this energy region and, as mentioned above, the v = 2 level of this state is responsible for the perturbation in the v = 0 level of the c 3 ⌸ state.…”

“…͓Note all term values in this article are referenced to the X 1 ⌺ + ͑v =0͒ ground vibronic state unless specified otherwise͔. More recently Hakalla 14,15 has reported new but weak rotationally resolved bands in the 3A emission band system of 12 C 16 O and its isotopomer 13 C 16 O. The upper state of these bands was assigned to the c 3 ⌸ ͑v =1͒ state but only a partial rotational analysis was given, where it was reported that the state had an unidentified perturbation.…”