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Title:Optical Properties of Simple Molecules
Author(s):Deutsch, Peter Wehner
Department / Program:Physics
Discipline:Physics
Degree:Ph.D.
Genre:Dissertation
Subject(s):Hartree Fock
tetrahedral molecules
Methane
Silane
neon
ammonium
Abstract:Hartree-Fock calculations have been performed both on the ground and on some highly excited states of tetrahedral molecules CH4 and SiH4, using two independent approaches. The results compare favorably both with the salient features of recent soft X-ray absorption experiments and with each other. Checks of the computational methods were made using neon and NH+4 as test cases. A study was initiated to do a more careful many-body analysis of the results. A method exploiting the invariance of the virtual orbital manifold under any unitary mixing of the orbitals spanning it was implemented to accelerate the convergence of multideterminantal calculations with the addition of determinants. Example studies on H2 are presented and discussed.
Issue Date:1973
Genre:Dissertation / Thesis
Type:Text
Language:English
URI:http://hdl.handle.net/2142/29950
Rights Information:© Peter Wehner Deutsch
Date Available in IDEALS:2012-02-29
Identifier in Online Catalog:2859909


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