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http://hdl.handle.net/11375/18727| Title: | The Nature of the Binding in Hydride Molecules |
| Authors: | Keaveny, Ian Terence |
| Advisor: | Bader, R. F. W. |
| Department: | Chemistry |
| Keywords: | chemistry;binding;hydride molecule;hybridisation; bond polarity;one-electron charge distribution;electronic forces;Hartree-Fock wave function;first-row diatomic hydride |
| Publication Date: | Oct-1967 |
| Abstract: | <p> In Part I the one-electron charge distribution in the water molecule is obtained by demanding that this distribution balance the nuclear forces of repulsion and reproduce the observed dipole moment. Parameters contained in the molecular orbital description are then related to such concepts as hybridisation and bond polarities. </p> <p> In Part II the electronic forces of attraction and the one-electron charge distribution, calculated from near Hartree-Fock wave functions, are used to interpret the binding in the first-row diatomic hydrides. </p> |
| URI: | http://hdl.handle.net/11375/18727 |
| Appears in Collections: | Open Access Dissertations and Theses |
Files in This Item:
| File | Description | Size | Format | |
|---|---|---|---|---|
| Keaveny_Ian_T_1967Oct_PhD.pdf | 57.69 MB | Adobe PDF | View/Open |
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