Modelling radial electron densities of atoms in molecules

Nippard, Devin G. S. (2014) Modelling radial electron densities of atoms in molecules. Masters thesis, Memorial University of Newfoundland.

[English] PDF (Migrated (PDF/A Conversion) from original format: (application/pdf)) - Accepted Version Available under License - The author retains copyright ownership and moral rights in this thesis. Neither the thesis nor substantial extracts from it may be printed or otherwise reproduced without the author's permission. Download (9MB) [English] PDF - Accepted Version Available under License - The author retains copyright ownership and moral rights in this thesis. Neither the thesis nor substantial extracts from it may be printed or otherwise reproduced without the author's permission. (Original Version)

Abstract

This thesis looks at fitting the radial density of atoms in molecules using a least squares minimization. As proof of concept the radial electron densities of individual atoms of the first three periods were fitted using a linear combination of six Gaussian functions. The core electrons of the individual atom fits were used as an initial guess for the core electrons of the atoms in molecule fit while the now non-spherically symmetric valence shells of the atoms in molecules were fitted using non-nuclear centred Gaussian functions. The radial densities of atoms in molecules for each molecular orbital were also fitted. The fits were computed using Mathematica. The thesis shows that it is possible to use the radial electron density of the atoms in molecule fits to produce/reproduce molecular electron densities.

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