Rigorous Studies of the Electronic Structures of Molecules and Molecular Complexes. Electron Correlation Effects in the Hydrogen Bonding of Small Dimeric Systems (Hydrogen Fluoride, Carbon Monoxide, Nitrogen, Hydrogen Cyanide)
Benzel, Mark Andrew
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https://hdl.handle.net/2142/70209
Description
Title
Rigorous Studies of the Electronic Structures of Molecules and Molecular Complexes. Electron Correlation Effects in the Hydrogen Bonding of Small Dimeric Systems (Hydrogen Fluoride, Carbon Monoxide, Nitrogen, Hydrogen Cyanide)
Author(s)
Benzel, Mark Andrew
Issue Date
1983
Department of Study
Chemistry
Discipline
Chemistry
Degree Granting Institution
University of Illinois at Urbana-Champaign
Degree Name
Ph.D.
Degree Level
Dissertation
Keyword(s)
Chemistry, Physical
Abstract
The effects of electron correlation in the weakly interacting dimers of hydrogen fluoride with the nitrogen molecule, carbon monoxide and hydrogen cyanide are presented. While linear equilibrium structures are found for these complexes, an attempt is made to elucidate their vibrationally averaged structures. It is found that the binding energies range from about two to seven kcals and the nature of this hydrogen bonding interaction is examined. Results for an experimentally unobserved complex of carbon monoxide and hydrogen fluoride are also presented.
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