Abstract
A novel analysis of the chemical bonding pattern in the valence isoelectronic series of triatomic molecules O3, S3, SO2, and OS2 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) π-bonding interaction and a (L-R) π-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 SO2 to S3 to O3 to OS2.
| Original language | English |
|---|---|
| Pages (from-to) | 8923-8931 |
| Number of pages | 9 |
| Journal | Journal of Physical Chemistry A |
| Volume | 114 |
| Issue number | 33 |
| DOIs | |
| State | Published - Aug 26 2010 |
| Externally published | Yes |
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