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

1982; De Gruyter; Volume: 37; Issue: 9 Linguagem: Inglês

10.1515/zna-1982-0913

1865-7109

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

Thermal and Kinetic Analysis

Abstract The He (I) photoelectron spectrum of gaseous S 4 N 2 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 C ѕ 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 IP 5 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.