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Title: Electronic structure and physical properties of small molecules
Author: Sutton, Alan
Awarding Body: University of Leicester
Current Institution: University of Leicester
Date of Award: 1971
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Parts I and II of this thesis have certain common features. Thus both parts are concerned with molecules of the form XHn (including XHn+). Also a theoretical technique appropriate for dealing with molecular systems of the type mentioned --- the single-centre method --- features in Part I and Part II. The united-atom approximation (UA) - an early single-centre approach --- is used in Part I in calculations on A1H4-, NeH+ and AH+. Properties evaluated include electronic energy, force constant, diamagnetic susceptibility and X-ray scattering factor. The performance of the UA technique is discussed in relation to previous applications of the method to ten and eighteen electron systems. In Pert II an analysis of Hartree-Fock-Roothaan (HFR) calculations on CH4 and HF is presented. Single-centre calculations are included and are related to polycentre calculations by means of one-electron expectation values, electron density expansions and density contour maps. The expectation values calculated include multipole moments, [r] and X-ray scattering factors. Where possible comparisons with experimental results are made.
Supervisor: Not available Sponsor: Not available
Qualification Name: Thesis (Ph.D.) Qualification Level: Doctoral
EThOS ID:  DOI: Not available