Sigma Xi Poster Competition
Computational study of molecular structure and dynamics of the CO4 - complex
Academic Level at Time of Presentation
Sophomore
Major
Chemistry
Minor
Cell Biology
List all Project Mentors & Advisor(s)
Dr. Wafaa Fawzy
Presentation Format
Poster Presentation
Abstract/Description
We report the first high-level quantum computational investigation of the intermolecular interactions between the O 2 - and the CO 2 reactant monomers leading to the formation of different isomers of the CO 4 - product complex. We explored the potential energy surface within the dimer using several levels of theory including UMP2, UB3LYP, and UCCSD(T). We discovered two isomers of CO 4 - with the interacting subunits in their ground electronic state. The non- planar global minimum structure is lower in energy than the planar local minimum configuration by about 5.0 kcal/mol. Additionally, we calculated the binding energy with counterpoise correction for the global minimum isomer and found it to be 9.8 kcal/mol. This indicates a relatively strong interaction between CO 2 and O 2 - in the dimer. Furthermore, the investigation of the interaction potential between an excited electronic state of the bent CO 2 and the ground state of O 2 - suggests a planar stable isomer of CO 4 - . The computed vibrational frequencies of the bent CO 4 - complex were found to be in good agreement with a previously reported spectroscopic study. Along with this, results of previous semi-classical calculations of the molecular structure of the dimer showed adequate agreement with the geometry obtained from our high-level calculations. Results of our investigations for the identified isomers, geometrical structures, vibrational frequencies, energetics, charge density, spin densities will be presented in this poster.
Spring Scholars Week 2024 Event
Sigma Xi Poster Competition
Computational study of molecular structure and dynamics of the CO4 - complex
We report the first high-level quantum computational investigation of the intermolecular interactions between the O 2 - and the CO 2 reactant monomers leading to the formation of different isomers of the CO 4 - product complex. We explored the potential energy surface within the dimer using several levels of theory including UMP2, UB3LYP, and UCCSD(T). We discovered two isomers of CO 4 - with the interacting subunits in their ground electronic state. The non- planar global minimum structure is lower in energy than the planar local minimum configuration by about 5.0 kcal/mol. Additionally, we calculated the binding energy with counterpoise correction for the global minimum isomer and found it to be 9.8 kcal/mol. This indicates a relatively strong interaction between CO 2 and O 2 - in the dimer. Furthermore, the investigation of the interaction potential between an excited electronic state of the bent CO 2 and the ground state of O 2 - suggests a planar stable isomer of CO 4 - . The computed vibrational frequencies of the bent CO 4 - complex were found to be in good agreement with a previously reported spectroscopic study. Along with this, results of previous semi-classical calculations of the molecular structure of the dimer showed adequate agreement with the geometry obtained from our high-level calculations. Results of our investigations for the identified isomers, geometrical structures, vibrational frequencies, energetics, charge density, spin densities will be presented in this poster.