Measurement of bond dissociation energies of transition metal molecules

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Publication Type honors thesis
School or College College of Science
Department Chemistry
Faculty Mentor Michael D. Morse
Creator Franchina, Jordan Avery
Title Measurement of bond dissociation energies of transition metal molecules
Year graduated 2018
Date 2018-04
Description Measuring thermochemical and kinetic properties of chemical systems has always; been a central theme of chemistry. Knowing these properties assists us in assessing; whether or not a chemical reaction is energetically feasible, efficient, and worthwhile.; Theoretical chemistry has now developed sufficiently to be useful for predicting; molecular properties and the outcomes of reactions that have yet to be observed. This is; relatively straightforward when there are few electrons involved, but calculations become; more inaccurate when treating heavy atoms and molecules with many electrons. In; particularly, transition metals, lanthanides, and actinides, with their partially filled d and f; orbitals, are not easily treated. Moreover, as the atomic number increases, the increasing; charge of the nucleus pulls the electrons closer, causing them to move more quickly.; Relativistic effects begin to emerge, and the Schrödinger equation becomes invalid. The; neglect of relativistic effects, combined with difficulties in correlating the motion of large; numbers of electrons, can lead to significant errors in computational results.; Computational chemists are working to develop more accurate approximations for; modeling chemical behavior, and a particular focus of recent computational work has; been on these more difficult open d and f subshell species.
Type Text
Publisher AIP
Subject Chemical systems; thermochemical; kinetic; modeling
Language eng
Rights Management (c) Jordan Avery Franchina
Format Medium application/pdf
Permissions Reference URL https://collections.lib.utah.edu/ark:/87278/s6tbr6cq
ARK ark:/87278/s6hy4mm9
Setname ir_htoa
ID 1966175
Reference URL https://collections.lib.utah.edu/ark:/87278/s6hy4mm9
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