Optical Properties of Simple Molecules

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.

Name thesis:degree_name

Ph.D.

Level thesis:degree_level

Dissertation

Discipline thesis:degree_discipline

Physics

Year dc:date

2012

Author dc:creator

• Deutsch, Peter Wehner

• Hartree Fock
• tetrahedral molecules
• Methane
• Silane
• neon
• ammonium

Statement dc:rights

• © Peter Wehner Deutsch

Language dc:language

en

Identifier

2859909

OAI identifier oai:identifier

oai:www.ideals.illinois.edu:2142/29950