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Inside Cover, Volume 114, Issue 11
Publication year - 2014
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Reports
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.24684
Subject(s) - unpaired electron , atomic orbital , spins , cover (algebra) , electron , electron pair , atom (system on chip) , physics , chemistry , theoretical physics , quantum mechanics , crystallography , atomic physics , computer science , condensed matter physics , mechanical engineering , engineering , embedded system
The through σ‐bonds spin polarization mechanism in a radical, for example, in the ethyl radical, is described by Padeleimon Karafiloglou and Katerina Kyriakidou on page 696 (DOI: 10.1002/qua.24620 ) as a cooperative effect of two unpaired electrons in two atomic orbitals (AOs). When the AOs belong to the same atom (i.e., to spatially orthogonal orbitals), then the probability of simultaneously finding two unpaired electrons of parallel spins is greater than for antiparallel spins, in agreement with Hund's rule. The opposite holds when the two AOs contribute to a formal chemical bond. The green and pink images on the cover represent large and small probabilities, respectively.