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Type of Document	Dissertation
Author	Karplus, Martin
URN	etd-01072004-094608
Persistent URL	http://resolver.caltech.edu/CaltechETD:etd-01072004-094608
Title	A quantum-mechanical discussion of the bifluoride ion
Degree	PhD
Option	Chemistry
Advisory Committee	Advisor Name Title Linus Pauling Committee Chair
Keywords	none
Date of Defense	1954-01-01
Availability	unrestricted
Abstract NOTE: Text or symbols not renderable in plain ASCII are indicated by [...]. Abstract is included in .pdf document. The variation method for obtaining approximate solutions to the Schrodinger equation is examined. It is demonstrated that one-electron orbitals can to employed in the construction of a convergent variation function. As special cases of the one-electron approach, the valence bond and molecular orbital methods are discused and compared. Variation functions containing only a few terms are known to lead to incorrect results. The reasons for this failure are discussed. A semi-theoretical apnroach, which corrects some of the failings, is developed and tested on HF. Results in good agreement with experimental determinations of the energy and dipole moment are obtained. Application of the method to [...] leads to a value of 36.5 kcal for the energy of the reaction [...]. Calculation of the [...] wave funtion shows that the completely ionic structure ([...]) makes the largest contribution.
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