The Electronic Structure of Tetraphosphorus-and Tetraarsenic- Trisulphides; Interpretation of their Photoelectron Spectra
Open Access
- 1 January 1983
- journal article
- Published by Walter de Gruyter GmbH in Zeitschrift für Naturforschung A
- Vol. 38 (1) , 78-85
- https://doi.org/10.1515/zna-1983-0115
Abstract
Ab initio SCF calculations of the X1A1 ground states of P4S3 and As4S3 are reported, together with configuration interaction studies of the 2 A1, 2 A1, 2 A2 and 2 E states of P4S3. A re-interpretation of the UV-photoelectron spectrum of the P4S3 molecule, and As4S3 by analogy, is presented and it is noted that Koopmans′ theorem yields a very similar order and spacing between groups to the doublet states computed by configuration interaction.Keywords
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