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CASSCF and CASPT2 calculations of hole-doped polycarbenes. Possibilities of organic ferromagnetic conductors and metals

โœ Scribed by S. Yamanaka; T. Kawakami; M. Okumura; K. Yamaguchi

Publisher
Elsevier Science
Year
1995
Tongue
English
Weight
612 KB
Volume
233
Category
Article
ISSN
0009-2614

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CASSCF and CASPT2 calculations of hole-d
CASSCF and CASPT2 calculations of hole-doped amines with triplet carbene groups. Possibilities of high-Tc organic ferrimagnets
โœ S. Yamanaka; M. Okumura; H. Nagao; K. Yamaguchi ๐Ÿ“‚ Article ๐Ÿ“… 1995 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 487 KB

Ab initio CASSCF and CASPT2 calculations were carried out for hole-doped amines with triplet carbene groups such as monocations of bis (methylene) and tris (methylene) amines in order to confirm previous spin polarization (SP) and delocalization (SD) rules for ion-radicals. The ground states for the