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- W2085685870 abstract "Abstract Double-excitation Cl calculations are reported for the ground and various excited states of ethane and the positive ion. An extrapolation technique is used to obtain vertical energy differences between these states and this information is combined with calculated oscillator strengths in order to obtain a more thorough understanding of the ethane electronic spectrum. The Cl calculations find the 2 E g and 2 A 1g ionic species (as well as corresponding Rydberg series members) to have very nearly the same energy, in rather strong constrast to the results of SCF calculations for such states. It is thus argued that the strong 1400 A band system is ethane results from a combination of five distinct allowed transitions occurring in a very narrow range of wavelength, the strongest of which is the 3a 1g - 3po ( 1 A zu - 1 A 1g ) parallel polarized species, followed by a pair of perpendicularly polarized 1 E 11 - 1 A 1g excitations of 1e g -3po and 3a 1g -pπ type; despite the predominantly diffuse appearance of the upper orbital in all these transitions, however, significant valence-shell σ* character is noted in the a 2u (3po) species. The corresponding dipole-forbidden 3s Rydberg transitions from the same two valence-shell MO's are assigned to the considerably weaker absorption features observed at somewhat larger wavelengths in the ethane spectrum." @default.
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- W2085685870 title "Ab initio calculations on the electronic spectrum of ethane" @default.
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