Haldane gap system: Electronic structures and magnetic properties

Citation
T. Ishii et al., Haldane gap system: Electronic structures and magnetic properties, MOLEC CRYST, 342, 2000, pp. 309-318
Citations number
7
Language
INGLESE
art.tipo
Article
Categorie Soggetti
Physical Chemistry/Chemical Physics
Volume
342
Year of publication
2000
Pages
309 - 318
Database
ISI
SICI code
Abstract
The electronic structure of typical s = 1 Haldane gap compounds such as [Ni (NH2(CH2)(3)NH2)(2)N-3]ClO4 (NINAZ), [Ni(NH2CH2C(CH3)(2)CH2NH2)(2)N-3]ClO4 (NDMAZ) and [Ni(NH2CH2C(CH3)(2)CH2NH2)(2)N-3]PF6(NDMAP) have been investiga ted by means of discrete variational (DV)-X alpha molecular orbital calcula tion. The DV-X alpha calculations of these compounds reveal the importance of the overlap population analysis of bridging N-3(-) ligands, suggesting t he tendency of the well-balance intramolecular overlap dispersion in the br idged N-3(-) molecule is correlated with the larger Haldane gap E-g.