Density functional theory calculation of K-shell excitation of nitrous oxide

The inner-shell excitation of N2O is studied with DFT. Choice of functional and basis set affects the accuracy. In this work, we employ a basis of augmented even-tempered valence quadruple-zeta basis of Slater-type orbitals. For the excitation energies, we use our approximation of ΔE(PW86–PW91), plus small relativistic correction; and, for estimation of relative intensities, we use time-dependent DFT. The results confirm the earlier conclusion that ΔE(PW86–PW91) can give quite reliable excitation energies. The average absolute deviation of 11 calculated excitations from experiment is only 0.26 eV. The quality of the f-values is harder to judge because of experimental difficulties.