Prediction of Tetraoxygen Reaction Mechanism with Sulfur Atom on the Singlet Potential Energy Surface

Table 4

Topological analyses of products in atomic units.

	OOSOO		SO2	SO4 (C2v)			SO4 (C3v)
	O–O	S–O	S–O	S=O	S–O	O–O	S=O
𝜆1	−0.8486	−0.4070	−0.6145	−0.6264	−0.4161	−0.3970	−0.6069
𝜆2	−0.8424	−0.2703	−0.5457	−0.5500	−0.3708	−0.2838	−0.5801
𝜆3	1.6457	0.5719	2.1282	2.0939	0.7131	1.0154	1.6849
𝜌(𝑟)	0.3606	0.2283	0.3080	0.3283	0.2373	0.2038	0.3015
∇^2𝜌(𝑟)	−0.0453	−0.1054	0.9680	0.9175	−0.0738	0.3346	0.4979
𝜀	0.0073	0.5057	0.1261	0.1389	0.1222	0.3989	0.0462