Journal of Chemical Physics, Vol.101, No.12, 11012-11020, 1994
Electronic-Structure Calculations and Dynamics of Methane Activation on Nickel and Cobalt
Keywords:FISCHER-TROPSCH REACTION;DENSITY FUNCTIONAL FORMALISM;PERTURBATION-THEORY APPROACH;C-H BOND;CORRELATION ENERGIES;DISSOCIATIVE CHEMISORPTION;RELATIVISTIC CALCULATIONS;SURFACE;CH4;APPROXIMATIONS