The C[sup 2]A[sub 2] excited state of NO[sub 2]: Evidence for a C[sub s] equilibrium structure

Crawford, T. Daniel; Stanton, John F.; Szalay, Peter G.; Schaefer III, Henry F.
August 1997
Journal of Chemical Physics;8/15/1997, Vol. 107 Issue 7, p2525
Academic Journal
Reports that the geometry and harmonic vibrational frequencies of the C [sup 2]A[sub 2] electronic state of nitrogen dioxide have been determined using coupled cluster theory in conjunction with large basis sets. Minimum energy C[sub 2v]-constrained N-O bond distance predicted by the highest level of theory.


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