Exchange perturbation theory is applied, in the framework of the valence bond method, to study chemical bonding in the series of alkali metal hydrides and hydrogen halides. It is shown that, using a basis set of atomic functions limited to a very few spherical or polarized Gaussian-type orbitals, with optimal parameters determined a priori under the constancy of first-order ''betaR'' products given in a previous paper (G. Dotelli, E. Lombardi and L. Jansen, J. Mol. Struct. (Theochem), 276 (1992) 159, it is possible to reproduce experimental data on the equilibrium distances, ground state dissociation energies and vibrational constants, with an accuracy comparable to that obtained by extensive ab initio calculations.
Valence bond model analysis of alkali metal hydrides and hydrogen halides on the basis of exchange perturbation theory
DOTELLI, GIOVANNI;
1993-01-01
Abstract
Exchange perturbation theory is applied, in the framework of the valence bond method, to study chemical bonding in the series of alkali metal hydrides and hydrogen halides. It is shown that, using a basis set of atomic functions limited to a very few spherical or polarized Gaussian-type orbitals, with optimal parameters determined a priori under the constancy of first-order ''betaR'' products given in a previous paper (G. Dotelli, E. Lombardi and L. Jansen, J. Mol. Struct. (Theochem), 276 (1992) 159, it is possible to reproduce experimental data on the equilibrium distances, ground state dissociation energies and vibrational constants, with an accuracy comparable to that obtained by extensive ab initio calculations.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
