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

The Molecular and Electronic Structure of Tetrasulphur-dinitride; a Study by ab initio Molecular Orbital Methods and Photoelectron Spectroscopy

  • Michael H. Palmer , Woon Ming Lau and Nicholas P. C. Westwood


The He (I) photoelectron spectrum of gaseous S4N2 is reported, and an assignment is made on the basis of the correlation with ab initio molecular orbital calculations. The latter, based upon the recently optimised geometry of Cѕ symmetry, used both a large basis set of greater than double zeta quality, together with configuration for both the ground state and the ionised states. The Koopmans’ Theorem order gives a reasonable prediction of the order of states for most of the low energy ionised states; beyond IP5 additional states involving excitation processes in conjunction with ionisation were computed. The numerical agreement between the observed IP’s and the CI value is reasonable.

Received: 1982-5-18
Published Online: 2014-6-2
Published in Print: 1982-9-1

© 1946 – 2014: Verlag der Zeitschrift für Naturforschung

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

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