Rydberg states of carbon dioxide and carbon disulfide |
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Authors: | FR Greening GW King |
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Institution: | Department of Chemistry, McMaster University, Hamilton, Ontario, Canada L8S 4M1 |
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Abstract: | The electronic absorption spectra of carbon dioxide and carbon disulfide have been reexamined. Model potential calculations have been used to calculate the energies of excited states in Rydberg approximation, and (npσ) and (npπ) Rydberg series have been assigned. For both molecules, the lowest excited 1Πg and 1Πu states are identified as Rydberg states. The lowest state is mainly Rydberg for CO2, but contains some valence character for CS2, There is no evidence for transitions to additional valence states of these symmetries.It is shown that predictions about excited states can be misleading because of near-linear dependencies which arise in multicenter expansions. A consideration of the united atom orbitals for CO2 and CS2 predicts that there should be only the number of low-energy excited states which are found from the spectral analysis. |
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