title: Analysis of bonding patterns in the valence isoelectronic series O(3), S(3), SO(2), and OS(2) in terms of oriented quasi-atomic molecular orbitals.
abstract: A novel analysis of the chemical bonding pattern in the valence isoelectronic series of triatomic molecules O(3), S(3), SO(2), and OS(2) is reported. It is based on examining the bond order matrix elements between the oriented localized molecular orbitals (OLMOs) that are localized on the three individual atoms: left (L), center (C), and right (R). The analysis indicates that there is a (L-C) and (C-R) pi-bonding interaction and a (L-R) pi-antibonding interaction. It supports the earlier proposed "partial biradical" interpretation of these systems, which had recently been challenged. The degree of biradical character is shown to increase from SO(2) to S(3) to O(3) to OS(2).
authors.affiliation: Chemical and Materials Sciences Division, Pacific Northwest National Laboratory, 902 Battelle Boulevard, MS K1-83, Richland, Washington 99352, USA.
authors.forename: Vassiliki-Alexandra
authors.initials: VA
authors.lastname: Glezakou
authors.forename: Stephen T
authors.initials: ST
authors.lastname: Elbert
authors.forename: Sotiris S
authors.initials: SS
authors.lastname: Xantheas
authors.forename: Klaus
authors.initials: K
authors.lastname: Ruedenberg