Non-conventional reaction pathways in photoionized molecules
Poster Number
4A
Introduction/Abstract
Chemical reactions don’t always follow classical pathways ‘of least resistance’ where an initial molecule forms a product by traveling over the lowest possible energy pathway that connects the two systems, similar to water finding the easiest path to run down a hill. In a non-minimum energy pathway (non-MEP) process, different physical principles can cause a chemical reaction to not follow the pathway that is easiest to travel. The photoelectron photoion coincidence spectroscopy (PEPICO) experimental method has found several of these difficult to model non-MEP pathways.
Purpose
Our intention is to elucidate these non-conventional pathways, and ultimately, develop new (statistical) models that can predict the outcomes of PEPICO experiments while considering non-MEP processes.
Method
We employ high-level quantum chemical calculations to predict how an initial system develops over time. Additionally, we utilize statistical modeling of quantum chemical results to predict the outcome of experiments.
Results
Recently, experimental data was obtained from the Swiss Light Source synchrotron, and a team consisting of undergraduates, a graduate student, and a postdoctoral researcher is currently working on its theoretical modeling.
Significance
Predicting these processes and gaining a deeper theoretical understanding enables the very powerful PEPICO method to be more widely and accurately used in fields such as catalysis. Furthermore, it has already updated and will continue to update important and widely used thermochemical tables of molecular species.
Location
Library and Learning Center, 3601 Pacific Ave., Stockton, CA 95211
Format
Poster Presentation
Non-conventional reaction pathways in photoionized molecules
Library and Learning Center, 3601 Pacific Ave., Stockton, CA 95211
Chemical reactions don’t always follow classical pathways ‘of least resistance’ where an initial molecule forms a product by traveling over the lowest possible energy pathway that connects the two systems, similar to water finding the easiest path to run down a hill. In a non-minimum energy pathway (non-MEP) process, different physical principles can cause a chemical reaction to not follow the pathway that is easiest to travel. The photoelectron photoion coincidence spectroscopy (PEPICO) experimental method has found several of these difficult to model non-MEP pathways.
