Analysis of wave functions for open-shell molecules

During the past decade we have looked at several ways to track the distribution of unpaired electrons during chemical reactions and in different spin states. These methods were inspired by our previous work on singlet di-radicals where the spin density is zero yet there are clearly singly occupied o...

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Veröffentlicht in:	Physical chemistry chemical physics : PCCP 2007-01, Vol.9 (16), p.1881-1894
Hauptverfasser:	DAVIDSON, Ernest R, CLARK, Aurora E
Format:	Artikel
Sprache:	eng
Schlagworte:	Chemical Phenomena Chemistry Chemistry, Physical Electrons Exact sciences and technology General and physical chemistry Magnetics Models, Chemical
Online-Zugang:	Volltext
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