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ANALYSIS OF COMPUTATIONAL METHODS FOR THE ELECTRONIC TRANSITIONS OF ISOBUTENE
Title
ANALYSIS OF COMPUTATIONAL METHODS FOR THE ELECTRONIC TRANSITIONS OF ISOBUTENE.
Creator
Garbaran, Avinash, Snyder, Patricia, Florida Atlantic University, Department of Chemistry and Biochemistry, Charles E. Schmidt College of Science
Abstract/Description
To help determine the ideal computational method for the analysis of the π → π* region in ethylene, analysis of isobutene’s computational results versus previously obtained experimental results was performed. Several time-dependent DFT calculations were performed, with eleven functionals being paired with twelve basis sets. The LSDA functional with the cc-pVQZ basis set came the closest to experimental results, with calculated transitions at 50502 cm-1, 56484 cm-1, and 59594 cm-1 compared to...
Show moreTo help determine the ideal computational method for the analysis of the π → π* region in ethylene, analysis of isobutene’s computational results versus previously obtained experimental results was performed. Several time-dependent DFT calculations were performed, with eleven functionals being paired with twelve basis sets. The LSDA functional with the cc-pVQZ basis set came the closest to experimental results, with calculated transitions at 50502 cm-1, 56484 cm-1, and 59594 cm-1 compared to experimental transition at 49875 cm-1, 55277 cm-1, and 59944 cm-1 (difference of 1.258%, 2.184%, and 0.583%, respectively). With BVP86 cc-pVQZ, calculated transitions were at 51195 cm-1, 56541 cm-1, and 59984 cm-1 (difference of 2.647%, 2.288%, and 0.067%, respectively). While LSDA cc-pVQZ was the best, it was notable how close second place came, thus the inclusion of BVP86 cc-pVQZ.
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Date Issued
2019
PURL
http://purl.flvc.org/fau/fd/FA00013373
Subject Headings
Density functionals, Computational Chemistry, Ethylene--Analysis
Format
Document (PDF)
Molecular modeling and dynamics of sphinogomyelin phosphodiesterase D LISicTox-alphalll1i
Title
Molecular modeling and dynamics of sphinogomyelin phosphodiesterase D LISicTox-alphalll1i.
Creator
Jordan, Autumn, Snyder, Patricia Ann
Date Issued
2013-04-05
PURL
http://purl.flvc.org/fcla/dt/3361099
Subject Headings
Molecular models, Molecules--Models--Computer simulation, Computational chemistry
Format
Document (PDF)