Discretized path integral molecular dynamic simulations with quantum exchange of two electrons in molten potassium chloride

Persistent Link:
http://hdl.handle.net/10150/278142
Title:
Discretized path integral molecular dynamic simulations with quantum exchange of two electrons in molten potassium chloride
Author:
Iyer, Venkatraman, 1967-
Issue Date:
1992
Publisher:
The University of Arizona.
Rights:
Copyright © is held by the author. Digital access to this material is made possible by the University Libraries, University of Arizona. Further transmission, reproduction or presentation (such as public display or performance) of protected items is prohibited except with permission of the author.
Abstract:
This study presents the use of Feynman's Quantum Path Integral (QPI) approach in the Molecular Dynamic Simulation of two electrons in molten KCl. In this research, we have successfully implemented an original technique to tackle the questions of spin dependent quantum exchange phenomenon between two electrons. It was found that two electrons with antiparallel spins form a stable bipolaronic complex and those with parallel spins repel each other and form two dissociated or singlet states. Calculations of the average energies compare well with previous computational findings by Selloni et al. who used a direct integration of the time dependent Schrodinger equation. The radial distribution function illustrated clearly that the triplet state nests itself among the cations, namely K+. The electron-electron separation distance was found to be ∼3.5 A for the triplet state and the singlet case showed the electrons being repelled as far as possible; namely half the size of the simulation cell ∼7 A.
Type:
text; Thesis-Reproduction (electronic)
Keywords:
Chemistry, Physical.; Physics, Condensed Matter.
Degree Name:
M.S.
Degree Level:
masters
Degree Program:
Graduate College
Degree Grantor:
University of Arizona
Advisor:
Deymier, P. A.

Full metadata record

DC FieldValue Language
dc.language.isoen_USen_US
dc.titleDiscretized path integral molecular dynamic simulations with quantum exchange of two electrons in molten potassium chlorideen_US
dc.creatorIyer, Venkatraman, 1967-en_US
dc.contributor.authorIyer, Venkatraman, 1967-en_US
dc.date.issued1992en_US
dc.publisherThe University of Arizona.en_US
dc.rightsCopyright © is held by the author. Digital access to this material is made possible by the University Libraries, University of Arizona. Further transmission, reproduction or presentation (such as public display or performance) of protected items is prohibited except with permission of the author.en_US
dc.description.abstractThis study presents the use of Feynman's Quantum Path Integral (QPI) approach in the Molecular Dynamic Simulation of two electrons in molten KCl. In this research, we have successfully implemented an original technique to tackle the questions of spin dependent quantum exchange phenomenon between two electrons. It was found that two electrons with antiparallel spins form a stable bipolaronic complex and those with parallel spins repel each other and form two dissociated or singlet states. Calculations of the average energies compare well with previous computational findings by Selloni et al. who used a direct integration of the time dependent Schrodinger equation. The radial distribution function illustrated clearly that the triplet state nests itself among the cations, namely K+. The electron-electron separation distance was found to be ∼3.5 A for the triplet state and the singlet case showed the electrons being repelled as far as possible; namely half the size of the simulation cell ∼7 A.en_US
dc.typetexten_US
dc.typeThesis-Reproduction (electronic)en_US
dc.subjectChemistry, Physical.en_US
dc.subjectPhysics, Condensed Matter.en_US
thesis.degree.nameM.S.en_US
thesis.degree.levelmastersen_US
thesis.degree.disciplineGraduate Collegeen_US
thesis.degree.grantorUniversity of Arizonaen_US
dc.contributor.advisorDeymier, P. A.en_US
dc.identifier.proquest1348518en_US
dc.identifier.bibrecord.b27590501en_US
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