Abstract
Here, we utilize Quantum Chemistry (QC) approaches to predict the structures, vibrational frequencies, infrared intensities and Raman activities of unusual molecular species using the General Atomic and Molecular Structure System (GAMESS(US)) package. A Python-based software, AutoGAMESS, was developed to automate the workflow and take advantage of High Throughput Computing (HTC) techniques enabling the automated generation of spectroscopic data from hundreds of calculations. This approach was utilized to determine these properties for a series of carbon oxides (C2On; n = 3 to 4), anticipated to be produced during the radiation of pure carbon dioxide ices, under conditions relevant to the interstellar medium. Beyond generating predicted spectroscopic results, we additionally performed a benchmark study of 70 different basis sets across multiple levels of theory (including Density Functional Theory, Moller–Plesset, and Coupled Cluster calculations), in QC to identify the method with the best balance between obtaining the lowest error in predictions while being mindful of the computation resources required.
Notes
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Graduation Date
2021
Semester
Fall
Advisor
Bennett, Christopher
Degree
Master of Science (M.S.)
College
College of Sciences
Department
Physics
Degree Program
Physics
Format
application/pdf
Identifier
CFE0008833; DP0026112
URL
https://purls.library.ucf.edu/go/DP0026112
Language
English
Release Date
December 2021
Length of Campus-only Access
None
Access Status
Masters Thesis (Open Access)
STARS Citation
Ferrari, Brian, "Utilizing High Throughput Computing Techniques for the Predictions of Spectroscopic Properties of Astrophysically Relevant Molecules" (2021). Electronic Theses and Dissertations, 2020-. 862.
https://stars.library.ucf.edu/etd2020/862