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

TitleDensity functional theory calculation of K-shell excitation of nitrous oxide
Publication TypeJournal Article
Year of Publication2007
AuthorsChong, DP
JournalChemical Physics Letters
Volume441
Pagination209-212
Date PublishedJun
ISBN Number0009-2614
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.

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