Research output: Contribution to journal › Article › peer-review
Two schemes based on atomic orbital symmetry for the decomposition of Mayer, BAB, and Wiberg, WAB, bond order indices into the σ-, π-, and δ-components (AOSB-A) or into the "in-plane" and "out-of-plane"-components (AOSB-P) are proposed. The AOSB-A approach is based on the sorting of the A and B atoms atomic orbitals according to their symmetry relative to the line of A-B bonding, the AOSB-P scheme uses AO sorting relative to the plane of molecule or fragment. The AOSB technique was applied to a wide range of species including organic molecules, inorganic molecules of main group elements, transition metal complexes and complexes with multiple metal-metal bond.
| Original language | English |
|---|---|
| Pages (from-to) | 1-9 |
| Number of pages | 9 |
| Journal | Journal of Molecular Structure: THEOCHEM |
| Volume | 870 |
| Issue number | 1-3 |
| DOIs | |
| State | Published - 15 Dec 2008 |
ID: 11892949