Accession Number : AD0733690

Title :   Non-Binding Orbitals, s-Bonding and d-Orbital Participation in Hypervalent Molecules.

Descriptive Note : Technical rept.,

Corporate Author : BELFER GRADUATE SCHOOL OF SCIENCE NEW YORK

Personal Author(s) : Musher,Jeremy I.

Report Date : 01 NOV 1971

Pagination or Media Count : 9

Abstract : The role of non-bonding orbitals in a simple molecular-orbital scheme for hypervalent molecules is discussed. It is shown that the quantitative amount of s-bonding, which occurs only for molecules formed from atoms in their highest valences, is most important in determining the stability of the molecule. The amount of d-orbital participation in molecules such as PF5 and SF6 is seen to make a contribution to the energy that is smaller than the contribution due to electron correlation. (Author)

Descriptors :   (*MOLECULAR ORBITALS, *CHEMICAL BONDS), FLUORIDES, PHOSPHORUS COMPOUNDS, SULFUR COMPOUNDS

Subject Categories : Atomic and Molecular Physics and Spectroscopy

Distribution Statement : APPROVED FOR PUBLIC RELEASE