Vibrational Predissociation Spectroscopy, Structure, and Stability of Small Hydrogen-Fluoride Clusters (Van Der Waals)
Michael, Daniel Wayne
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https://hdl.handle.net/2142/70352
Description
Title
Vibrational Predissociation Spectroscopy, Structure, and Stability of Small Hydrogen-Fluoride Clusters (Van Der Waals)
Author(s)
Michael, Daniel Wayne
Issue Date
1986
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 HF dimer, trimer, and tetramer have been studied using both experimental and theoretical techniques. The experimental studies were done by using vibrational predissociation spectroscopy in a molecular beam. The theoretical studies involved the use of high quality molecular electronic structure calculations.
Chapter I gives an introduction to the study of molecular clusters, explaining the importance of these molecules, and describing the various experimental techniques that have been employed to study them. The usefulness of ab initio electronic structure calculations is also noted.
A detailed description of the instrumentation and techniques used in the vibrational predissociation experiments is given in Chapter II. The experimental results from the study of the HF-trimer are also presented. It is found that the trimer is cyclic with C(,3h) symmetry and preferentially predissociates into a dimer plus a monomer.
A description of the high quality potential energy surface calculated for the (HF)(,2), and the subsequent vibrational analyses is presented in Chapter III. In addition, the structure and stability results for the dimer, trimer, and tetramer are reported. The hydrogen bond stability for the trimer indicates that the trimer ring is strained.
Chapter IV summarizes the important conclusions of the thesis, pointing out the complementary nature of the experimental and theoretical results. Prospects for future work on small HF clusters are also discussed.
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