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Electronic structure and physical properties of small molecules.

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posted on 2015-11-19, 09:17 authored by Alan. Sutton
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.

History

Date of award

1971-01-01

Author affiliation

Physics and Astronomy

Awarding institution

University of Leicester

Qualification level

  • Doctoral

Qualification name

  • PhD

Language

en

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