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Bibliografske podrobnosti
Glavni avtor:	Bridgers-Anguiano, Aerial
Format:	Recurso digital
Jezik:	angleščina
Izdano:	Zenodo 2024
Teme:	NO(A2Σ+) photochemistry excited states electronic quenching conical intersection harpoon mechanism
Online dostop:	https://doi.org/10.5281/zenodo.12748407
Oznake:	Označite Brez oznak, prvi označite!

Kazalo:

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 thesis, we explore the electronic quenching mechanisms of four systems: NO (A2Σ+)+CH4, NO (A2Σ+)+CH3OH, NO (A2Σ+)+CO2, and NO (A2Σ+)+C2H2. Using EOM-EA-CCSD calculations, we rationalize the very low electronic quenching cross-section of NO (A2Σ+)+CH4 as well as the outcomes observed in previous NO+CH4photodissociation studies. Our analysis of NO (A2Σ+)+CH3OH suggests that it will undergo facile electronic quenching mediated by reducing the intermolecular distance and significantly stretching the O-H bond of CH3OH. For NO (A2Σ+)+CO2 and NO (A2Σ+)+C2H2, intermolecular attractions lead to a series of low-energy ON-OCO or ON-C2H2conformations in which the CO2 or the C2H2 is significantly bent. For the NO (A2Σ+)+CH3OH, NO (A2Σ+)+CO2, and NO (A2Σ+)+C2H2 systems, we see evidence of the harpoon mechanism and low-energy conical intersections between NO (A2Σ+)+M and NO (X2Π)+M. Overall, this work provides the first detailed theoretical study on the NO (A2Σ+)+M potential energy surface of each of these systems.

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