Calculating the Minimum Energy Crossing Point for Chemical Reactions with Intersecting Potential Energy Surfaces with Different Spin States

Faculty Sponsor

Stan Zygmunt

College

Arts and Sciences

Discipline(s)

Physics

ORCID Identifier(s)

0000-0003-1084-0479

Presentation Type

Poster Presentation

Symposium Date

Spring 5-3-2018

Abstract

For reactions with products in a different spin state than the reactants, the change of spin state along the minimum energy reaction pathway occurs at the minimum energy crossing point (MECP). This point is of particular interest for reactions where it dictates the activation energy required for the reaction. For such reactions, it is useful to determine the crossing point and its energy with precision. To accomplish this, a Python program was written to make calls to the Vienna ab-initio simulation package (VASP) electronic structure program. The energy and atomic forces for a particular molecular geometry in different spin states were calculated using VASP. These were used to iteratively update the geometry to approach the MECP using a previously published algorithm that was modified to work with VASP. In order to test the algorithm, results are presented and compared to previous MECP calculations. Finally, original MECP calculations are carried out for the propane dehydrogenation reaction catalyzed by transition metal atoms. These reactions are currently being studied in our research group in order to evaluate single-atom catalysts for propane dehydrogenation.

Biographical Information about Author(s)

Nathaniel Bouman is a triple major in Computer Science, Physics, and Humanities, hoping to pursue a career in software development. He was interested in this project for his physics senior research as it gave him the opportunity to develop software that would fulfill an immediate need for the research group. It also fulfilled his interest in carrying out research which utilized a cluster computer.

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