Theoretical Study of the Photochemical Mechanisms of the Electronic Quenching of NO(A2Σ+) with CH4, CH3OH, and CO2.
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ABSTRACT: The electronic quenching of NO(A2Σ+) with molecular partners occurs through complex non-adiabatic dynamics that occurs on multiple coupled potential energy surfaces. Moreover, the propensity for NO(A2Σ+) electronic quenching depends heavily on the strength and nature of the intermolecular interactions between NO(A2Σ+) and the molecular partner. In this paper, we explore the electronic quenching mechanisms of three systems: NO(A2Σ+) + CH4, NO(A2Σ+) + CH3OH, and NO(A2Σ+) + CO2. Using EOM-EA-CCSD calculations, we rationalize the very low electronic quenching cross-section of NO(A
SUBMITTER: Bridgers AN
PROVIDER: S-EPMC10476188 | biostudies-literature | 2023 Aug
REPOSITORIES: biostudies-literature
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