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	𝜌(𝑟)	𝜆1	𝜆2	𝜆3	∇^2𝜌(𝑟)	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