Photoionization of NaO (X 2Π; A 2Σ+) and the absorption/emission spectra of the lowest cationic states

Abstract

CASSCF+MRCI calculations are performed on NaO(X²Π and A²Σ⁺) and NaO⁺(X³Σ^-; a¹Δ, A³Π, b¹Π, c¹Σ⁺ and d¹Σ⁺). Potential energy curves are generated, and from these vibrational frequencies, rotational constants and dissociation energies are derived. Franck–Condon calculations are performed in order to simulate the photoelectron spectra that result from photoionization of the two lowest-lying neutral states, and a comparison to a published spectrum is made. The pertinence of the results to atmospheric chemistry is considered. Finally, the Franck–Condon factors for the absorption/emission spectra of the two cationic transitions, A³Πâ†�X³Σ^- and b¹Πâ†�a¹Δ are calculated.