Showing papers by "Enrico Clementi published in 1995"

Rate coefficients for the N+O2 reaction computed on an ab initio potential energy surface

Abstract: Accurate calculations of the potential energy surface of the N+O2 reaction have been performed at complete active space self‐consistent field (CASSCF) and multireference single–double configuration interaction (MR‐SDCI) levels. Features of the calculated potential energy values are analyzed and compared with those of previous ab initio calculations and experimental data. The comparison has been extended to kinetic properties of the reaction.

Extension of the Coulomb-Hole-Hartree-Fock theory to molecules

Abstract: The Coulomb-Hole-Hartree-Fock method introduced by E. Clementi in the early 1960s and reparametrized more recently by S. Chakraworty and E, Clementi to compute the correlated electronic energy in atomic systems, is here extended to compute molecules. The new parametrization is obtained empirically by fitting first and second atomic ionization potentials from He to Ca and a few diatomic molecules. The present formulation makes use of either one or more determinants in order to ensure proper dissociation products, following the early proposal of G.C. Lie and E.Clementi in the context of density functional computations for molecular systems. The new formulation is tested against the dissociation energies of a large number of molecules and it is found satisfactory. 22 refs., 5 figs., 7 tabs.