@article {1704, title = {Density functional theory calculation of K-shell excitation of nitrous oxide}, journal = {Chemical Physics Letters}, volume = {441}, number = {4-6}, year = {2007}, note = {Chong, Delano P.}, month = {Jun}, pages = {209-212}, abstract = {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 Delta E(PW86-PW91), plus small relativistic correction; and, for estimation of relative intensities, we use time-dependent DFT. The results confirm the earlier conclusion that Delta E(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. (c) 2007 Elsevier B.V. All rights reserved.}, isbn = {0009-2614}, url = {://000247985400008}, author = {Chong, D. P.} }