Lewis bond order for some controversial canonical molecular orbitals

摘要: The Lewis structure, consisting of core, lone-pair and bonding-type localized molecular orbitals, can give an unambiguous bonding picture intuitive bond order. Therefore a new scale order, the be assigned to orbitals in terms structures. orders canonical obtained by expanding them into with orders. Test calculations have been performed for molecules N2, O2, F2, P2, S2, CO, CS, NO SO, whose Hartree-Fock wavefunctions well localized. total these turn out exactly revealed For ambiguous nature, e.g. 2σg, 2σu 3σg molecule their match quite photoelectron spectroscopy results.