Computational Study of Protonated Nitrogen Dimer and Interpretation of Infrared Spectra
Primary Investigator (PI) Name
Martina Kaledin
Department
CSM - Chemistry and Biochemistry
Abstract
Abstract
The infrared spectrum of protonated nitrogen dimers has been the subject of both computational and experimental studies due to its relevance in astrochemistry. The experiment has provided complex spectra whose resolutions may be aided by computation, specifically in the near-infrared region. Here we have utilized DFT-B3LYP, Moller-Plesset MP2 perturbation theory, and molecular dynamics to generate and analyze the spectra of both neat and argon-tagged N2-H+-N2 complexes. As expected, significant anharmonicity was observed for parallel proton transfer between N2 molecules. Potential energy scans for proton transfer and argon binding were carried out, and Lennard-Jones fitting was attempted to quantify the weak interaction parameters between argon and the cation and for use in an existing potential energy surface.
Disciplines
Chemistry | Numerical Analysis and Scientific Computing | Physical Chemistry
Computational Study of Protonated Nitrogen Dimer and Interpretation of Infrared Spectra
Abstract
The infrared spectrum of protonated nitrogen dimers has been the subject of both computational and experimental studies due to its relevance in astrochemistry. The experiment has provided complex spectra whose resolutions may be aided by computation, specifically in the near-infrared region. Here we have utilized DFT-B3LYP, Moller-Plesset MP2 perturbation theory, and molecular dynamics to generate and analyze the spectra of both neat and argon-tagged N2-H+-N2 complexes. As expected, significant anharmonicity was observed for parallel proton transfer between N2 molecules. Potential energy scans for proton transfer and argon binding were carried out, and Lennard-Jones fitting was attempted to quantify the weak interaction parameters between argon and the cation and for use in an existing potential energy surface.