Premium
Ethenedithione (S=C=C=S): Does It Obey Hund's Rule?
Author(s) -
Ma Ngai Ling,
Wong Ming Wah
Publication year - 1998
Publication title -
angewandte chemie international edition
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.831
H-Index - 550
eISSN - 1521-3773
pISSN - 1433-7851
DOI - 10.1002/(sici)1521-3773(19981231)37:24<3402::aid-anie3402>3.0.co;2-s
Subject(s) - ab initio , ground state , state (computer science) , ab initio quantum chemistry methods , chemistry , thermodynamics , physics , computational chemistry , atomic physics , quantum mechanics , mathematics , molecule , algorithm
Significantly higher in energy (24 kJ mol −1 ) than the triplet ground state ( 3 Σ g − ) is the 1 Δ 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.