Abstract
High-accuracy electronic structure calculations for the energies of CO₂in the lowest states in each of1Σg+,1Πg,1Δuand1Σu-symmetries, as a function of the symmetric stretching coordinate, are reported. The relative positions of the electronically excited states have been determined to an expected accuracy of about 0.05 eV. The geometries and the harmonic force constants for the symmetric stretch modes at the barriers to linearity for the1Σu-,1Δuand1Πustates are given. The results indicate that the nearly degenerate electronically excited states1Σu-and1Δuof linear CO₂cross in the Franck-Condon region of the absorption spectrum with the1Πgstate. Implications for the interpretation of the absorption spectrum and the dynamics of CO₂photodissociation are discussed. © 1988.
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