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https://hdl.handle.net/2142/29950
Description
Title
Optical Properties of Simple Molecules
Author(s)
Deutsch, Peter Wehner
Issue Date
1973
Department of Study
Physics
Discipline
Physics
Degree Name
Ph.D.
Degree Level
Dissertation
Keyword(s)
Hartree Fock
tetrahedral molecules
Methane
Silane
neon
ammonium
Language
en
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.
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