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)

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.

Name thesis:degree_name

Ph.D.

Level thesis:degree_level

Dissertation

Discipline thesis:degree_discipline

Chemistry

Grantor

University of Illinois at Urbana-Champaign

Year dc:date

2014

Author dc:creator

• Benzel, Mark Andrew

• Chemistry, Physical

Identifier

(UMI)AAI8309910

OAI identifier oai:identifier

oai:www.ideals.illinois.edu:2142/70209