{"id":{"repo_id":"uiuc","oai_identifier":"oai:www.ideals.illinois.edu:2142/29950"},"canonical_url":"https://search.dev.ndltd.org/etd/uiuc/oai:www.ideals.illinois.edu:2142/29950","repository":{"repo_id":"uiuc","name":"University of Illinois - Urbana-Champaign","base_url":"https://www.ideals.illinois.edu/oai-pmh"},"display":{"title":"Optical Properties of Simple Molecules","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.","abstract_html":"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.","abstract_has_math":false,"creators":["Deutsch, Peter Wehner"],"institution":null,"degree_name":"Ph.D.","degree_level":"Dissertation","degree_discipline":"Physics","degree_department":null,"school":null,"contributors":[],"advisors":[],"committee_chairs":[],"committee_members":[],"year":2012,"date_issued":"2012-02-29T21:23:34Z","date_published":"2012-02-29T21:23:34Z","updated_at":"2026-07-22T22:25:29Z","subjects":["Hartree Fock","tetrahedral molecules","Methane","Silane","neon","ammonium"],"languages":["en"],"rights":["© Peter Wehner Deutsch"],"rights_urls":[],"identifier_entries":[{"key":"dc:identifier","label":"Identifier","values":["2859909"],"render_values":[{"text":"2859909","href":null,"code":true}]}]},"links":{"outbound_url":"http://hdl.handle.net/2142/29950","outbound_label":"Handle","outbound_source":"dc:identifier"},"metadata_groups":[{"id":"people","label":"People","entries":[{"key":"dc:creator","label":"Author","values":["Deutsch, Peter Wehner"]}]},{"id":"academic_context","label":"Academic Context","entries":[{"key":"dc:date","label":"Dc Date","values":["2012-02-29T21:23:34Z","10000-01-01","1973"]},{"key":"dc:type","label":"Dc Type","values":["Dissertation / Thesis","text"]},{"key":"thesis:degree_discipline","label":"Discipline","values":["Physics"]},{"key":"thesis:degree_level","label":"Degree Level","values":["Dissertation"]},{"key":"thesis:degree_name","label":"Degree Name","values":["Ph.D."]}]},{"id":"subjects_keywords","label":"Subjects and Keywords","entries":[{"key":"dc:subject","label":"Dc Subject","values":["Hartree Fock","tetrahedral molecules","Methane","Silane","neon","ammonium"]}]},{"id":"language_rights","label":"Language and Rights","entries":[{"key":"dc:language","label":"Dc Language","values":["en"]},{"key":"dc:rights","label":"Dc Rights","values":["© Peter Wehner Deutsch"]}]},{"id":"identifiers","label":"Identifiers","entries":[{"key":"dc:identifier","label":"Identifier","values":["2859909","http://hdl.handle.net/2142/29950"]}]},{"id":"additional","label":"Additional Metadata","entries":[{"key":"dc:description","label":"Description","values":["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.","Submitted by Megan O'Donnell (mnodonn2@illinois.edu) on 2012-02-29T21:23:34Z No. of bitstreams: 1 1973_deutsch.pdf: 2528660 bytes, checksum: 49c403519ca170ae248ea375764f5ae1 (MD5)","Made available in DSpace on 2012-02-29T21:23:34Z (GMT). No. of bitstreams: 1 1973_deutsch.pdf: 2528660 bytes, checksum: 49c403519ca170ae248ea375764f5ae1 (MD5) Previous issue date: 1973","Item marked as restricted to the 'UIUC Users [automated]' Group (id=2) by Megan O'Donnell (mnodonn2@illinois.edu) on 2012-02-29T21:23:34Z Item is restricted indefinitely.","Restriction data tranferred 2014-07-01T11:11:32-05:00 Original Data Group with Access UIUC Users [automated] Release Date: none Reason: dissertation/thesis","dissertation/thesis","U of I Only"]},{"key":"dc:title","label":"Title","values":["Optical Properties of Simple Molecules"]}]}],"canonical_facts":{"dc:creator":["Deutsch, Peter Wehner"],"dc:date":["2012-02-29T21:23:34Z","10000-01-01","1973"],"dc:description":["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.","Submitted by Megan O'Donnell (mnodonn2@illinois.edu) on 2012-02-29T21:23:34Z No. of bitstreams: 1 1973_deutsch.pdf: 2528660 bytes, checksum: 49c403519ca170ae248ea375764f5ae1 (MD5)","Made available in DSpace on 2012-02-29T21:23:34Z (GMT). No. of bitstreams: 1 1973_deutsch.pdf: 2528660 bytes, checksum: 49c403519ca170ae248ea375764f5ae1 (MD5) Previous issue date: 1973","Item marked as restricted to the 'UIUC Users [automated]' Group (id=2) by Megan O'Donnell (mnodonn2@illinois.edu) on 2012-02-29T21:23:34Z Item is restricted indefinitely.","Restriction data tranferred 2014-07-01T11:11:32-05:00 Original Data Group with Access UIUC Users [automated] Release Date: none Reason: dissertation/thesis","dissertation/thesis","U of I Only"],"dc:identifier":["2859909","http://hdl.handle.net/2142/29950"],"dc:language":["en"],"dc:rights":["© Peter Wehner Deutsch"],"dc:subject":["Hartree Fock","tetrahedral molecules","Methane","Silane","neon","ammonium"],"dc:title":["Optical Properties of Simple Molecules"],"dc:type":["Dissertation / Thesis","text"],"thesis:degree_discipline":["Physics"],"thesis:degree_level":["Dissertation"],"thesis:degree_name":["Ph.D."]},"updated_at":"2026-07-22T22:25:29Z"}