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Full-Text Articles in Physical Sciences and Mathematics
Theoretical Spectroscopic Predictions Of Electronically Excited States, Noah R. Garrett
Theoretical Spectroscopic Predictions Of Electronically Excited States, Noah R. Garrett
Honors Theses
The quest for faster computation of anharmonic vibrational frequencies of both ground and excited electronic states has led to combining coupled cluster theory harmonic force constants with density functional theory (DFT) cubic and quartic force constants for defining a quartic force field (QFF) utilized in conjunction with vibrational perturbation theory at second order (VPT2). This work shows that explicitly correlated coupled cluster theory at the singles, doubles, and perturbative triples level [CCSD(T)-F12] provides accurate anharmonic vibrational frequencies and rotational constants when conjoined with any of B3LYP, CAM-B3LYP, BHandHLYP, PBE0, and ωB97XD for roughly one-quarter of the computational time of the …
Phenanthrene Jamboree, Alexander D. Roth
Phenanthrene Jamboree, Alexander D. Roth
Honors Theses
Using cyclopropanated and cyclobutanated phenanthrene precursors, our hero embarks on a mission to find as many reactive intermediates as possible. Fraught with danger, romance, and mangosteens, Anderson calls this work 'monstrous' and 'alarming.'
Self-Quenching Of Carbon Monoxide In The Presence Of Noble Gases, Madeline V. Hinkle
Self-Quenching Of Carbon Monoxide In The Presence Of Noble Gases, Madeline V. Hinkle
Honors Theses
Precise rate coefficients for the vibrational relaxation pathways of CO(v)-CO in the presence of Ar and Kr have been determined through the work of this thesis. This work was motivated by the need to find a more cost-effective alternative to using xenon as a bath gas, which has increased significantly in price in the past few years. Similar experiments within this lab at Bucknell have been conducted in the past using argon, which can be used in the same manner as xenon but comes at a much lower price, but the experiments yielded inferior results compared to those using xenon. …