Density functional theory electron affinities

Density functional theory Electron affinity Electron transfer... 

Besides the already mentioned Fukui function, there are a couple of other commonly used concepts which can be connected with Density Functional Theory (Chapter 6). The electronic chemical potential p is given as the first derivative of the energy with respect to the number of electrons, which in a finite difference version is given as half the sum of the ionization potential and the electron affinity. Except for a difference in sign, this is exactly the Mulliken definition of electronegativity. ... 

Curtiss, L. A., Redfern, P. C., Raghavachari, K., Pople, J. A., 1998, Assessment of Gaussian-2 and Density Functional Theories for the Computation of Ionization Potentials and Electron Affinities , J. Chem. Phys., 109, 42. 

Tschumper, G. S., Schaefer, H. F., 1997, Predicting Electron Affinities With Density Functional Theory Some Positive Results for Negative Ions , J. Chem. Phys., 107, 2529. 

Lewis FD, Letsinger RL, Wasielewski MR (2001) Dynamics of photoinduced charge transfer and hole transport in synthetic DNA hairpins. Acc Chem Res 34 159-170 Li Z, Cai Z, Sevilla MD (2001) Investigation of proton transfer within DNA base pair anion and cation radicals by density functional theory (DFT).J Phys Chem B 105 10115-10123 Li Z, Cai Z, Sevilla MD (2002) DFT calculations on the electron affinities of nucleic acid bases dealing with negative electron affinities. J Phys Chem A 106 1596-1603 Lillicrap SC, Fielden EM (1969) Luminescence kinetics following pulse irradiation. II. DNA. J Chem Phys 51 3503-3511... 

M.K. Shukla et al., A density functional theory study on the effect of shape and size on the ionization potential and electron affinity of different carbon nanostructures. Chem. Phys. Lett. 428, 317-320 (2006)... 

Vydrov OA, Scuseria GE (2005) Ionization potentials and electron affinities in the Perdew-Zunger self-interaction corrected density-functional theory, J Chem Phys, 122 184107... 

Tschumper GS, Schaefer HF (1997) Predicting electron affinities with density functional theory Some positive results for negative ion, J Chem Phys, 107 2529-2541... 

The definition of the hardness t] according to the density functional theory easily demonstrates the essence of this parameter. According to Klopman [8], the potential I and electron affinity F can be expressed through the energies of boundary orbitals upper occupied (T) and lower vacant (L) ones... 

Electron affinities and ionization potentials of Ad and 5d transition metal atoms by CCSD(T), MP2 and density functional theory ... 

Density functional theory (DFT) has emerged as a powerful technique for the solution of the Schrodinger equation at affordable computational costs. Several groups have used DFT to address the effect of electron correlation in ion-water systems. Combariza and Kestner studied short-range interactions and charge transfer in mono and tri-hydrates of Li", Na", F, and CF. The accuracy of their DFT predictions was assessed by comparing electron affinity and atomic polarizability to experimental values. Small water and ion-water clusters were also analyzed and compared to those predicted by effective potentials in MD simulations. 

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