Localization and Delocalization of Spin
β
Nguyen Huu Thong; Jabor K. Jabor; Reinhard StΓΆΓer; Manfred Meisel; Burkhard Ziem
π
Article
π
2007
π
John Wiley and Sons
π
English
β 291 KB
## Abstract Based on XRD and optimized structures of the cage compound [(V~2~O~3~)~2~(PhPO~3~)~4~βF]^β__n__^ in singlet (__n__ = 1) and doublet (__n__ = 2) states DFT calculations were carried out to determine the energies and spin density distribution for the symmetries __D__~2__d__~, __C__~2__v__