Density functional theory spin-polarized

Spin-Polarized Density Functional Theory Chemical Reactivity... 

Galvan, M., Vela, A., and Gazquez, J.L. 1988. Chemical reactivity in spin-polarized density functional theory. J. Phys. Chem. 92 6470-6474. 

Vargas, R., Cedillo, A., Garza, J., and Galvan, M. 2002. Reactivity criteria in spin-polarized density functional theory. In Reviews of Modem Quantum Chemistry, ed. 

Chamorro, E., Perez, P., De Proft, F., and Geerlings, P. 2006. Philicity indices within the spin-polarized density-functional theory framework. J. Chem. Phys. 124 044105-044105-7. 

Guerra, D., Andres, J., Chamorro, E., and Perez, P. 2007. Understanding the chemical reactivity of phenylhalocarbene systems an analysis based on the spin-polarized density functional theory. Theor. Chem. Acc. 118 325-335. 

The hardness data are from calculations using spin-polarized density functional theory. These results are only in modest agreement with experimental values, but trends are reproduced correctly and, most importantly, the noble gases have valus which are comparable with those of the other elements. This makes it easier to see... 

Robles, J., Bartolotti, L. J. (1984). Electronegativities, electron affinities, ionization potentials, and hardnesses of the elements within spin polarized density functional theory. J.Am. Chem. Soc. 106, 3723-3727. 

The broken-symmetry approach was developed within the framework of unrestricted Hartree-Fock theory or spin-polarized density functional theory, i.e., Xa theory. " It is based on the assumption that the energy difference between the singlet and triplet states resulting from the interaction between two 5 = 1/2 spin centers is given by ... 

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