ORTHOGONALITY DECOMPOSITION SCHEME OF MOL ECULAR INTERACTION ENERGY

The molecular interaction energy orthogonality decomposition method ha s been presented which is based on expanding the wavefunction of combi ned reactants A and B in a series of selected electronic configuration wavefunctions of the product AB. A quantitative estimate of the relat ive importance of sigma and pi bond in A-B bond has been obtained. As an example, the orthogonality decomposition of the reaction energy of borane and carbon monoxide forming borane carbonyl has been carried ou t to illustrate the application of this method.