Theoretical study on the atmospheric formation of SO x ( x = 1–3) in the SSO( 1A′) and O 2( [formula omitted]) reaction

Abstract

The reaction pathways of SSO( 1A′) with O 2( 3 Σ g - ) on the closed-shell singlet potential energy surface have been investigated theoretically at the B3LYP/6-311++G(3df,3pd) level of computation. The calculated results show that SSO( 1A′) and O 2( 3 Σ g - ) directly transform to the intermediate SSO 3(a) ( 1A) via TS1. Then, the intermediate SSO 3(a)( 1A) undergoes isomerization and dissociation processes to produce SO 2( 1A 1) and SO( 1Δ). There are two pathways for the product SO( 1Δ). One pathway is relaxation of SO( 1Δ) to SO( 3 Σ ). The other one is the reaction of SO( 1Δ) with O 2( 3 Σ g - ) to produce SO 3(D 3h)( 1A′). The cleavage and formation of the chemical bonds in the reaction pathways are discussed using the topological analysis of electronic density. The results show that three ring transition structure regions exist in the studied reaction.