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A quantum-mechanical discussion of the bifluoride ion

Karplus, Martin (1954) A quantum-mechanical discussion of the bifluoride ion. Dissertation (Ph.D.), California Institute of Technology. http://resolver.caltech.edu/CaltechETD:etd-01072004-094608

Abstract

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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.

Item Type:Thesis (Dissertation (Ph.D.))
Degree Grantor:California Institute of Technology
Major Option:Chemistry
Thesis Committee:
  • Pauling, Linus (chair)
Defense Date:1 January 1954
Record Number:etd-01072004-094608
Persistent URL:http://resolver.caltech.edu/CaltechETD:etd-01072004-094608
Default Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:44
Collection:CaltechTHESES
Deposited By: Imported from ETD-db
Deposited On:08 Jan 2004
Last Modified:25 Dec 2012 14:57

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