Please use this identifier to cite or link to this item: https://doi.org/10.1002/(SICI)1521-3773(19981231)37:243.0.CO;2-S
Title: Ethenedithione (S=C=C=S): Does it obey Hund's rule?
Authors: Ma, N.L. 
Wong, M.W. 
Keywords: Ab initio calculations
Cumulenes
Electronic structure
Ethenedithione
Issue Date: 4-Jan-1999
Source: Ma, N.L.,Wong, M.W. (1999-01-04). Ethenedithione (S=C=C=S): Does it obey Hund's rule?. Angewandte Chemie - International Edition 37 (24) : 3402-3404. ScholarBank@NUS Repository. https://doi.org/10.1002/(SICI)1521-3773(19981231)37:243.0.CO;2-S
Abstract: Significantly higher in energy (24 kJ mol-1) than the triplet ground state (3Σ(g/-)) is the 1Δ(g) state of ethenedithione (S = C = C = S), in agreement with Hund's rule. This result was obtained from high-level ab initio calculations. Thus, ethenedithione cannot, as had been proposed, be considered as the first example for the violation of Hund's rule in an equilibrium structure.
Source Title: Angewandte Chemie - International Edition
URI: http://scholarbank.nus.edu.sg/handle/10635/93769
ISSN: 14337851
DOI: 10.1002/(SICI)1521-3773(19981231)37:243.0.CO;2-S
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