화학공학소재연구정보센터
Chemical Physics Letters, Vol.349, No.1-2, 89-94, 2001
A practicable parameter describing magnetic interactions
A practicable parameter describing magnetic coupling interactions has been suggested. That is the square of overlap integral between the magnetic orbitals in the broken symmetry state. Three molecules, HHeH, [HFH](-) and OTi2Cl4, have been calculated with the density functional theory and the broken symmetry approach to inspect this parameter.