Master of Science
Francisco Müller Sánchez
Proton-coupled electron transfer (PCET) occurs in many different types of chemical reactions. PCET involves the transfer of protons and electrons from one location to another. It is involved in both organic and inorganic chemistry in systems such as those of photosynthesis, metabolism, and respiration. The theoretical formulations of PCET reactions are founded on the theoretical treatment of electron transfer. These reactions lie on a spectrum from hydrogen atom transfer (HAT) to multiple-site couple proton-electron transfer (MS-CPET). The properties that any given reaction has can be quantified with the use of a potential energy surface (PES). The specific geometry of the PES can be used to derive an expression for the transition rate of the particles moving from one place to another. Using the Fourier method on the Schrödinger equation, we found that in proton and electron systems, each particle’s mass has a significant impact on the probability distributions and their energies. We found that the proton tends to be confined to one minima under different vibrational modes, and the electron tends to have a wider distribution that more closely resembles a bell curve.
Dissertation or thesis originally submitted to ProQuest.
Rey Caldera, Luis Antonio, "Quantum mechanical analysis of proton-electron systems using Fourier method" (2022). Electronic Theses and Dissertations. 3267.