Theoretical kinetic study of the reaction between dimethyl disulfide and OH radicals

Hashemi, S. Rasoul; Saheb, Vahid; Hosseini, S. Mohammad Ali

doi:10.1080/17415993.2018.1556274

Cited by 3 publications

(1 citation statement)

References 26 publications

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“…The methylthio neutral radical (CH 3 S) is an important sulfur-containing compound in atmospheric chemistry. − These species are mainly from the detachment reactions of CH 3 SSCH 3 , which is sent from the combustion reactions in the industry and the animal decay in the ocean . Under the sunlight radiation condition, these organosulfur compounds participate in a series of photochemical reactions, and, although a minor constituent, may play a key role in the atmospheric sulfur cycle and contribute to the acid precipitation problem.…”

Section: Introductionmentioning

confidence: 99%

CAS Calculation of the Excited States of the Methylthio Neutral Radical and Its Ions

Wang

et al. 2020

ACS Omega

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The complete active space (CASSCF) and the multiconfiguration second-order perturbation theory (CASPT2) calculations with 6-311++G(3df,3pd) gauss basis sets are performed for several electronic states of the methylthio neutral radical and its cation and anion. Twenty-two electronic states are optimized in the C s point group. Through the vertical promotion calculations, the absorption spectral is simulated for the neutral radical. Furthermore, through the energy comparison between the neutral radical and relative ions, the ionization energy and the electronic absorption energy are understood adiabatically.

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