Skip to content
BY-NC-ND 3.0 license Open Access Published by De Gruyter June 2, 2014

The Ground and Ionised States of S2N2; Ab initio Configuration Interaction Studies of the UV-Photoelectron Spectrum

  • Michael H. Palmer

Ab initio CI calculations using a large spd-basis with polarisation functions have been obtained for the ground state of S2N2 and for many doublet state radical cations of each symmetry. All valence shell electrons were considered in the CI, leading to markedly lower energies than previous work. All doublet states down to about 20 eV have probably been found - this leads to a more general description of the UV-photoelectron spectrum, but the principal IP's are still assigned according to our previous work. Some deficiencies in the Green's Function/Tam Dancoff Method have been noted. The principal groups of shake-up states seem to agree with weak structure in the observed spectrum.

Received: 1983-10-15
Published Online: 2014-6-2
Published in Print: 1984-1-1

© 1946 – 2014: Verlag der Zeitschrift für Naturforschung

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 3.0 License.

Downloaded on 17.5.2024 from https://www.degruyter.com/document/doi/10.1515/zna-1984-0116/html
Scroll to top button