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Full-Text Articles in Physical Sciences and Mathematics
Multi-Reference Systems In Chemistry; Unconventional Bonding In Organic Chemistry; Covalent Bonding In Transition Metal Clusters, Alan Wilfred Humason
Multi-Reference Systems In Chemistry; Unconventional Bonding In Organic Chemistry; Covalent Bonding In Transition Metal Clusters, Alan Wilfred Humason
Chemistry Theses and Dissertations
The geometries, chemical properties, and reactivities of molecules are determined by their electronic structure. The field of ab initio computational chemistry works to calculate the kinetic and potential energies between the nuclei and electrons of a molecule. These calculations usually begin with the determination the electronic ground state.
Molecules that cannot be adequately described with a single, ground state configuration are called \textit{multi-reference systems}, which require the calculation of a linear combination of all pertinent electronic configurations, with a corresponding increase in computational cost. This is not `black box' methodology, because solving these systems requires a good understanding of the …
Advances In Local Vibrational Mode Theory And Unified Reaction Valley Approach (Urva), Yunwen Tao
Advances In Local Vibrational Mode Theory And Unified Reaction Valley Approach (Urva), Yunwen Tao
Chemistry Theses and Dissertations
Since the establishment of the Local Vibrational Mode Theory and the Unified Reaction Valley Approach (URVA), these two research pillars have been pushed forward in the CATCO group and played an important role in (i) characterizing the chemical bonds in molecules and (ii) molecular chemical reactions. This dissertation elaborates my contributions to the Local Vibrational Mode Theory and the Unified Reaction Valley Approach (URVA).
We have applied the Local Vibrational Mode Theory to hydrogen bonding in liquid water and proposed an explanation for the Mpemba effect. We explored and discovered new directions of applying local vibrational modes majorly in characterizing …