{"id":{"repo_id":"uiuc","oai_identifier":"oai:www.ideals.illinois.edu:2142/84429"},"canonical_url":"https://search.dev.ndltd.org/etd/uiuc/oai:www.ideals.illinois.edu:2142/84429","repository":{"repo_id":"uiuc","name":"University of Illinois - Urbana-Champaign","base_url":"https://www.ideals.illinois.edu/oai-pmh"},"display":{"title":"Accurate Quantum Mechanical Calculations of Hf-Hf Scattering Cross Sections","abstract":"A set of time-independent scattering calculations were performed on a system of two hydrogen flouride molecules. The log-derivative method was used in an attempt to calculate fully converged integral and differential cross sections for rotationally inelastic scattering with a high degree of accuracy. Scattering calculations on systems involving two diatomic molecules are computationally very difficult, and these calculations were made possible through the use of a new approximation involving graduated truncation of the basis set. Well converged results were obtained at an energy of 186.92 meV, enabling the calculation of accurate cross sections for transitions from the ground state. A lower energy of 16.87 meV proved to be extremely difficult to converge with respect to basis set size. Large basis sets (over 4000 basis functions) were required to produce well converged results for most J states studied.","abstract_html":"A set of time-independent scattering calculations were performed on a system of two hydrogen flouride molecules. The log-derivative method was used in an attempt to calculate fully converged integral and differential cross sections for rotationally inelastic scattering with a high degree of accuracy. Scattering calculations on systems involving two diatomic molecules are computationally very difficult, and these calculations were made possible through the use of a new approximation involving graduated truncation of the basis set. Well converged results were obtained at an energy of 186.92 meV, enabling the calculation of accurate cross sections for transitions from the ground state. A lower energy of 16.87 meV proved to be extremely difficult to converge with respect to basis set size. Large basis sets (over 4000 basis functions) were required to produce well converged results for most J states studied.","abstract_has_math":false,"creators":["Norton, Louis Gates"],"institution":"University of Illinois at Urbana-Champaign","degree_name":"Ph.D.","degree_level":"Dissertation","degree_discipline":"Chemistry","degree_department":null,"school":null,"contributors":["Donald Secrest"],"advisors":[],"committee_chairs":[],"committee_members":[],"year":2015,"date_issued":"2015-09-25T22:14:27Z","date_published":"2015-09-25T22:14:27Z","updated_at":"2026-07-22T22:26:23Z","subjects":["Chemistry, Physical"],"languages":["eng"],"rights":[],"rights_urls":[],"identifier_entries":[{"key":"dc:identifier","label":"Identifier","values":["(MiAaPQ)AAI9912332"],"render_values":[{"text":"(MiAaPQ)AAI9912332","href":null,"code":true}]}]},"links":{"outbound_url":"http://hdl.handle.net/2142/84429","outbound_label":"Handle","outbound_source":"dc:identifier"},"metadata_groups":[{"id":"people","label":"People","entries":[{"key":"dc:contributor","label":"Contributor","values":["Donald Secrest"]},{"key":"dc:creator","label":"Author","values":["Norton, Louis Gates"]}]},{"id":"academic_context","label":"Academic Context","entries":[{"key":"dc:date","label":"Dc Date","values":["2015-09-25T22:14:27Z","10000-01-01","1998"]},{"key":"dc:type","label":"Dc Type","values":["text"]},{"key":"thesis:degree_discipline","label":"Discipline","values":["Chemistry"]},{"key":"thesis:degree_level","label":"Degree Level","values":["Dissertation"]},{"key":"thesis:degree_name","label":"Degree Name","values":["Ph.D."]},{"key":"thesis:institution_name","label":"Thesis Institution Name","values":["University of Illinois at Urbana-Champaign"]}]},{"id":"subjects_keywords","label":"Subjects and Keywords","entries":[{"key":"dc:subject","label":"Dc Subject","values":["Chemistry, Physical"]}]},{"id":"language_rights","label":"Language and Rights","entries":[{"key":"dc:language","label":"Dc Language","values":["eng"]}]},{"id":"identifiers","label":"Identifiers","entries":[{"key":"dc:identifier","label":"Identifier","values":["http://hdl.handle.net/2142/84429","(MiAaPQ)AAI9912332"]}]},{"id":"additional","label":"Additional Metadata","entries":[{"key":"dc:description","label":"Description","values":["A set of time-independent scattering calculations were performed on a system of two hydrogen flouride molecules. 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The log-derivative method was used in an attempt to calculate fully converged integral and differential cross sections for rotationally inelastic scattering with a high degree of accuracy. Scattering calculations on systems involving two diatomic molecules are computationally very difficult, and these calculations were made possible through the use of a new approximation involving graduated truncation of the basis set. Well converged results were obtained at an energy of 186.92 meV, enabling the calculation of accurate cross sections for transitions from the ground state. A lower energy of 16.87 meV proved to be extremely difficult to converge with respect to basis set size. Large basis sets (over 4000 basis functions) were required to produce well converged results for most J states studied.","Made available in DSpace on 2015-09-25T22:14:27Z (GMT). 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