Date of Award
Chemistry and Biochemistry
Astrochemistry has been substantially aided by computational techniques, particularly through the use of Quartic Force Field (QFF) analysis. Several methods have proven useful at correlating computed spectroscopic data with experimental observations. The F12-TZ QFF correlated well with experimental data for silicon oxide compounds, particularly those potentially involved in development from rocky bodies to planetary masses . Compared to argon matrix experimental data, the vibrational frequencies for the molecules SiO2, SiO3, Si2O3, and Si2O4 become less accurate as the complexity of the molecules increases but should still be predictive of infrared characteristics of silicon oxides as they form clusters in space . The CcCR QFF was found to be accurate for predicting B0 and C0 rotational constants within 35 MHz and vibrational frequencies within 5.7 cm-1 for many molecules, including those with heavy atoms . When used in conjunction, the F12-TZ and CcCR QFFs produced parallel data for predicting the brightest vibrational frequencies in relatively complex molecules containing noble gases; rotational constants produced by the CcCR QFFs also present evidence for future identification of such molecules.
Gardner, Mason, "Spectroscopic Analysis of Potential Astromolecules Via Quantum Chemical Quartic Force Fields" (2021). Honors Theses. 1629.
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