Research Article
Prediction of Tetraoxygen Reaction Mechanism with Sulfur Atom on the Singlet Potential Energy Surface
Table 2
Topological analyses of O4 molecules on the B3LYP level; values are in atomic units.
| Species | Bond critical point | () | | | | () | Nature of bond |
|
1O4 | Point 1 | 0.0817 | −0.1465 | −0.1199 | 0.6143 | 0.3479 | van der Waals | Point 2 | 0.5523 | −1.4969 | −1.4626 | 2.2397 | −0.7198 | Covalent |
|
3O4 | Point 1 | 0.0527 | −0.0813 | −0.0736 | 0.3691 | 0.2142 | van der Waals | Point 2 | 0.5507 | −1.4961 | −1.4713 | 2.2321 | −0.7601 | Covalent |
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