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  • About
  • The Global ETD Search service is a free service for researchers to find electronic theses and dissertations. This service is provided by the Networked Digital Library of Theses and Dissertations.
    Our metadata is collected from universities around the world. If you manage a university/consortium/country archive and want to be added, details can be found on the NDLTD website.
1

A study of the use of a steepest descent technique in the solution of the Hartree-Fock equations and its application to selected systems

Levinson, Keith Allen January 1974 (has links)
McWeeny has developed a method which utilizes the steepest descent technique in solving the Hartree-Fock equations. The mathematical development is presented and discussed. The method achieves convergence for several otherwise recalcitrant systems. The following systems are investigated and discussed: 1. the π-electron systems of p-benzoquinone and calicene, 2. the all-valence-electron systems of the calicene dianion, nitrobenzene and m-chloronitrobenzene, 3. the first complete SCFMO binding energy curves for the Cl₂-benzene charge-transfer complex, including several configurations, 4. studies of selectivity for the protonation of (addition of Bronsted acids to) propylene, and the chlorination of nitrobenzene and m-chloronitrobenzene (These studies proved to be far more complex than initially foreseen, and firm conclusions were not obtained.). Recommendations for further investigation of these systems are also given. / Master of Science

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