Ground State and Excited Stated Properties of Hexaamminechromium(III) Ion: A Density Functional Study.

The electronic structure of the ground and lowest excited states of the hexaamminechromium(III) ion [Cr(NH(3))(6)](3+) has been investigated through density functional theory. The geometry of the (4)A(2g) ground state and of the (4)T(2g) excited state are optimized. The latter is relaxed along an e(g) Jahn-Teller coordinate.

Density Functional Description of the Ferromagnetic Exchange Interactions between Semiquinonato Radicals Mediated by Diamagnetic Metal Ions.

The electronic structures of Ti(CatNSQ)(2) and Sn(CatNSQ)(2), where CatNSQ(2)(-) is the tridentate radical ligand (3,5-di-tert-butyl-1,2-semiquinonato 1(2-hydroxy-3,5-di-tert-butyl-phenyl)immine), were investigated with density functional (DF) calculations, using the local approximation for the exchange-correlation functional. The crystal structure of Sn(CatNSQ)(2) was solved. The complex crystallizes in the orthorhombic space group, C222(1), with Z = 8 in a unit cell of the following dimensions: a = 19.