Spin-state energetics, relative

Harvey JN (2004) DFT Computation of Relative Spin-State Energetics of Transition Metal Compounds 112 151-183... 

Haar L, Gallagher JS, Kell GS (1984) NBS/NRC Steam Tables. Hemisphere, Bristol. Pa Haile JM (1997) Molecular Dynamics Simulation. John Wiley and Sons, New York Harris D, Loew GH, Komomicki A (1997) Stmcture and relative spin-state energetics of [Fe(H20)e] A comparison of LFHF, Moller-Plesset, nonlocal DFT, and semiempirical INDO/S calculations. J Phys Chem A 101 3959-3965... 

Harris D, Loew GH, Kormonicki A (1997) Stracture and relative spin state energetics of Fe(H20)6 A comparison of UHF, Moller-Plesset, nonlocal DFT, and semiempirical INDO/S calculations. J Phys... 

Application of an oscillating magnetic field at the resonance frequency induces transitions in both directions between the two levels of the spin system. The rate of the induced transitions depends on the MW power which is proportional to the square of oi = (the amplitude of the oscillating magnetic field) (see equation (bl.15.7)) and also depends on the number of spins in each level. Since the probabilities of upward ( P) a)) and downward ( a) p)) transitions are equal, resonance absorption can only be detected when there is a population difference between the two spin levels. This is the case at thennal equilibrium where there is a slight excess of spins in the energetically lower p)-state. The relative population of the two-level system in thennal equilibrium is given by the Boltzmaim distribution... 

For all of these reasons, transition metal chemists have developed many semi-empirical and ab initio, qualitative and semi-quantitative procedures to try to predict the ordering of electronic states. The purpose of the present review is to survey the success of one of the most sophisticated of these methods, density functional theory, in calculating the relative energetics of spin states. 

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