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Dissertation
Studies applying computers to the analysis of the thermodynamics and molecules spectroscopy of sulfur
Doctor of Philosophy (Ph.D.), Drexel University
Jun 1987
DOI:
https://doi.org/10.17918/00009226
Abstract
This thesis is concerned with the genesis of algorithms and of protocols needed to achieve proper and unambiguous computer analysis of thermodynamic and of molecular spectroscopic data. Scrutiny of thermodynamic literature of pure sulfur revealed that gaseous homogeneous sulfur systems were understood, the heterogeneous systems were not. Of all saturated vapor pressure data only five data sets were suitable for regression analysis. Analysis showed that although Meisen and Bennet's work did not use all suitable data their results were acceptable. The results obtained here gave a nine parameter equation having an error of less than 20% in pressure and a two parameter with an error of less than 90% spanning the entire temperature range of liquid sulfur. Inasmuch as the B('3)(SIGMA)(,u)('-) - X('3)(SIGMA)(,g)('-) system of diatomic sulfur was studied by a multitude of researchers for well over half a century, it was decided to critique the literature. This revealed that the ground state (X('3)(SIGMA)(,g)('-)) was well understood. The B('3)(SIGMA)(,u)('-) state was perceived to be so extremely perturbed as to prohibit molecular constants determination. Scrutizing the analytics used in the past divulged that either graphic or numerical methods had been employed but not simultaneously. Creation of essential algorithms was to be the marriage of graphic and numerical methods within a cybernetic framework. The Bohr frequency condition proved to be necessary and sufficient for the construction of the theroretical principles needed for analysis to be independent of mathematical models. This enabled the creation of an algebra which when taken in conjunction with past analytics revealed that all previous analysis were one-dimensional. This algebra enabled the prediction of band structure via a simple visual template using "ball-and-stick" diagrams for the "calculation" of branches. A protocol established multi-dimensional the necessary analysis and also the consistency of data. Analysis incorporated the use of point statistics and Grubb's outlier procedure for rejecting data points. The results of the entire spectral analysis project was the characterization of the B state, the determination of B state molecular constants, and the generation of a compendium of synthetic B-X spectra for 0 (LESSTHEQ) v' (LESSTHEQ) 9 and 0 (LESSTHEQ) v'' (LESSTHEQ) 22 to within 0.05 cm('-1).
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Details
- Title
- Studies applying computers to the analysis of the thermodynamics and molecules spectroscopy of sulfur
- Creators
- George Vinansky
- Awarding Institution
- Drexel University
- Degree Awarded
- Doctor of Philosophy (Ph.D.)
- Publisher
- Drexel University; Philadelphia, Pennsylvania
- Number of pages
- xiii, 336 pages
- Resource Type
- Dissertation
- Language
- English
- Academic Unit
- College of Science (1970-1990); Drexel University
- Other Identifier
- 991021888820204721