Document Type
Article
Publication Date
8-24-2025
Abstract
Chemiluminescence is a phenomenon of light emission that occurs when molecules transition from an excited state to the ground state. This phenomenon is widely utilized in applications ranging from quantifying product yields in chemical reactions to biological imaging and atmospheric chemistry studies. It has also been used in many crucial applications in the scarce conditions of heat and electricity, such as light sources for astronomy discovery or deep-sea diving. A notable example of such reactions is combustion, where highly reactive hydroxyl radicals (OH) are products. These radicals exhibit a chemiluminescence spectrum because of the interaction between their ground state and the lowest electronically excited state. This study explores the quantum dynamics of hydroxyl radicals in combustion reactions by modeling the evolution of a quantum wavepacket on both the ground-state and excited-state potential energy surfaces (PESs). We will investigate how the relative positioning of these PESs, isotope effects (comparing OH and OD), and the initial conditions, such as the vibrational and rotational state of the hydroxyl radical, impact the timescale of the wavepacket’s evolution. Additionally, we seek to understand how these factors influence the emission characteristics and the chemiluminescence yield, which is crucial for theoretical insights and experimental applications in combustion and atmospheric chemistry.
Disciplines
Analytical Chemistry | Atomic, Molecular and Optical Physics | Computational Chemistry | Numerical Analysis and Scientific Computing | Physical Chemistry | Quantum Physics
eCommons Citation
Cao, Triet M., "Simulating Chemiluminescence Spectra of OH Radical using Quantum Dynamical Simulations" (2025). Proceedings of the Berry Summer Thesis Institute, 2025. 9.
https://ecommons.udayton.edu/uhp_bsti_2025/9
Included in
Analytical Chemistry Commons, Atomic, Molecular and Optical Physics Commons, Computational Chemistry Commons, Numerical Analysis and Scientific Computing Commons, Physical Chemistry Commons, Quantum Physics Commons
