This thesis is divided into two parts. In Part A the reference hypernetted-chain (RHNC) approximation is solved for a fluid of hard spheres with embedded point dipoles and linear quadrupoles. The thermodynamic properties, the dielectric constant, ∈, and the pair correlation function are compared with previously calculated Monte Carlo data as well as with results from other integral equation methods. The RHNC is found to closely approximate the Monte Carlo results and is shown to improve on the other methods.
In Part B a self-consistent mean field theory for molecular polarizability is used, together with the RHNC approximation used in Part A, for a polarizable dipole-linear quadrupole fluid with ammonia-like parameters. The dielectric constant is calculated at three sub-critical temperatures and it is found to be quite sensitive to the quadrupole moment. Experimental results for ∈ are shown to be well within the uncertainty, set by the quadrupole moment, in the calculated ∈ values. These calculated ∈ values are shown to be significantly larger than the dielectric constants for the equivalent non-polarizable system. / Science, Faculty of / Chemistry, Department of / Graduate
| Identifer | oai:union.ndltd.org:UBC/oai:circle.library.ubc.ca:2429/24897 |
| Date | January 1985 |
| Creators | Perkyns, John Stephen |
| Publisher | University of British Columbia |
| Source Sets | University of British Columbia |
| Language | English |
| Detected Language | English |
| Type | Text, Thesis/Dissertation |
| Rights | For non-commercial purposes only, such as research, private study and education. Additional conditions apply, see Terms of Use https://open.library.ubc.ca/terms_of_use. |
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