The electron affinities of the isomer XC6H4CH2/ XC6H4CH2- (X=F, Cl, Br) species have been determined using seven density functional theory (DFT) methods. The basis set used in this work is of double-ζ plus polarizati...The electron affinities of the isomer XC6H4CH2/ XC6H4CH2- (X=F, Cl, Br) species have been determined using seven density functional theory (DFT) methods. The basis set used in this work is of double-ζ plus polarization quality with additional diffuse s- and p-type functions, denoted DZP++. Three different types of the neutral-anion energy separations reported in this work are the adiabatic electron affinity (EAad), the vertical electron affinity (EAvert), and the vertical detachment energy (VDE). The most reliable adiabatic electron affinities are obtained at the DZP++ BPW91, BP86, and B3LYP level of theory. The BPW91 methods are the closest to the experiment values; The BHLYP method predicts the smallest EAad and B3P86 method predicts the largest EAad, which are the worst reliable methods. In addition, for a given halogen substituent, the meta isomer has the largest electron affinity and the para isomer has the smallest.展开更多
文摘The electron affinities of the isomer XC6H4CH2/ XC6H4CH2- (X=F, Cl, Br) species have been determined using seven density functional theory (DFT) methods. The basis set used in this work is of double-ζ plus polarization quality with additional diffuse s- and p-type functions, denoted DZP++. Three different types of the neutral-anion energy separations reported in this work are the adiabatic electron affinity (EAad), the vertical electron affinity (EAvert), and the vertical detachment energy (VDE). The most reliable adiabatic electron affinities are obtained at the DZP++ BPW91, BP86, and B3LYP level of theory. The BPW91 methods are the closest to the experiment values; The BHLYP method predicts the smallest EAad and B3P86 method predicts the largest EAad, which are the worst reliable methods. In addition, for a given halogen substituent, the meta isomer has the largest electron affinity and the para isomer has the smallest.
