THEORETICAL-STUDY OF CHEMICAL-REACTIONS USING DENSITY-FUNCTIONAL METHODS WITH NONLOCAL CORRECTIONS

Density functional calculations have been performed for the C-H bond dissociation of methane, N2 dissociation, the C-H bond dissociation of acetylene, ethylene, and vinyl radical, the rotational barrier of acrolein, and the relative energies for isomers and transition structures of diazene. It is found that the nonlocal spin density (NLSD) approach brings significant improvements over the local spin density (LSD) energetics. In most of these systems, the accuracy of density functional methods is comparable to the best available correlated wave function based ab initio results.