Prediction of Mechanism and Thermochemical Properties of O₃ + H₂S Atmospheric Reaction

Table 3

Topological analysis of HSOH, HSO, and SOO molecules in atomic units.

	HSOH			HSO		SOO
	H–S bond	S–O bond	H–O bond	H–S bond	S–O bond	O–O bond	S–O bond
𝜆1	−0.47454	−0.28127	−1.9606	−0.46772	−0.45831	−1.1149	−0.24991
𝜆2	−0.39663	−0.22767	−1.9184	−0.42171	−0.4015	−1.7519	−0.24141
𝜆3	0.18834	0.390444	0.91642	0.225109	1.36699	1.9251	0.77949
𝜌	0.22245	0.192901	0.37809	0.217379	0.26855	0.43688	0.20482
∇^2𝜌	−0.68282	−0.1185	−2.9627	−0.66432	0.50718	−0.26501	0.28817
𝜀	0.19643	0.235402	0.021986	0.10908	0.14150	0.036940	0.035514