{"id":{"repo_id":"uiuc","oai_identifier":"oai:www.ideals.illinois.edu:2142/70328"},"canonical_url":"https://search.dev.ndltd.org/etd/uiuc/oai:www.ideals.illinois.edu:2142/70328","repository":{"repo_id":"uiuc","name":"University of Illinois - Urbana-Champaign","base_url":"https://www.ideals.illinois.edu/oai-pmh"},"display":{"title":"Rotation-Vibration States of Weakly Bound Linear Symmetric Triatomic Molecules: Helium-Hydride and Helium-Deuteride (Hamiltonian, Variation, Direct Coordinate Transformation)","abstract":"The rotation-vibration states of the linear He(,2)H('+) and He(,2)D('+) molecules are investigated by an ab initio variational approach with the Hamiltonian recently derived by Estes and Secrest through direct coordinate transformation method. Various forms of this Hamiltonian for a linear triatomic molecule are presented. The potential energy function for the He(,2)H('+) and He(,2)D('+) molecules is expanded in terms of power series of local functions of internal coordinates. These results show strong mixing between the vibrational modes, especially between symmetric stretch and bend modes for He(,2)H('+). The effect of the motion of the nuclei on the binding energy are examined by calculating the zero point energies in the diatomics and triatomics. It is found that the zero point energy contribution destabilizes the binding in both systems and He(,2)D('+) is more stable than He(,2)H('+) by about 1.0 KJ/mol. Second order perturbation calculations are also carried out for both systems with the potential expanded to fourth order of internal coordinates. The perturbation results are surprisingly in good agreement with the accurate variational results for a few low-lying states.","abstract_html":"The rotation-vibration states of the linear He(,2)H('+) and He(,2)D('+) molecules are investigated by an ab initio variational approach with the Hamiltonian recently derived by Estes and Secrest through direct coordinate transformation method. Various forms of this Hamiltonian for a linear triatomic molecule are presented. The potential energy function for the He(,2)H('+) and He(,2)D('+) molecules is expanded in terms of power series of local functions of internal coordinates. These results show strong mixing between the vibrational modes, especially between symmetric stretch and bend modes for He(,2)H('+). The effect of the motion of the nuclei on the binding energy are examined by calculating the zero point energies in the diatomics and triatomics. It is found that the zero point energy contribution destabilizes the binding in both systems and He(,2)D('+) is more stable than He(,2)H('+) by about 1.0 KJ/mol. Second order perturbation calculations are also carried out for both systems with the potential expanded to fourth order of internal coordinates. The perturbation results are surprisingly in good agreement with the accurate variational results for a few low-lying states.","abstract_has_math":false,"creators":["Lee, Jae Shin"],"institution":"University of Illinois at Urbana-Champaign","degree_name":"Ph.D.","degree_level":"Dissertation","degree_discipline":"Chemistry","degree_department":null,"school":null,"contributors":[],"advisors":[],"committee_chairs":[],"committee_members":[],"year":2014,"date_issued":"2014-12-15T23:18:41Z","date_published":"2014-12-15T23:18:41Z","updated_at":"2026-07-22T22:26:02Z","subjects":["Chemistry, Physical"],"languages":[],"rights":[],"rights_urls":[],"identifier_entries":[{"key":"dc:identifier","label":"Identifier","values":["(UMI)AAI8623350"],"render_values":[{"text":"(UMI)AAI8623350","href":null,"code":true}]}]},"links":{"outbound_url":"http://hdl.handle.net/2142/70328","outbound_label":"Handle","outbound_source":"dc:identifier"},"metadata_groups":[{"id":"people","label":"People","entries":[{"key":"dc:creator","label":"Author","values":["Lee, Jae Shin"]}]},{"id":"academic_context","label":"Academic Context","entries":[{"key":"dc:date","label":"Dc Date","values":["2014-12-15T23:18:41Z","10000-01-01","1986"]},{"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":"identifiers","label":"Identifiers","entries":[{"key":"dc:identifier","label":"Identifier","values":["http://hdl.handle.net/2142/70328","(UMI)AAI8623350"]}]},{"id":"additional","label":"Additional Metadata","entries":[{"key":"dc:description","label":"Description","values":["The rotation-vibration states of the linear He(,2)H('+) and He(,2)D('+) molecules are investigated by an ab initio variational approach with the Hamiltonian recently derived by Estes and Secrest through direct coordinate transformation method. Various forms of this Hamiltonian for a linear triatomic molecule are presented. The potential energy function for the He(,2)H('+) and He(,2)D('+) molecules is expanded in terms of power series of local functions of internal coordinates. These results show strong mixing between the vibrational modes, especially between symmetric stretch and bend modes for He(,2)H('+). The effect of the motion of the nuclei on the binding energy are examined by calculating the zero point energies in the diatomics and triatomics. It is found that the zero point energy contribution destabilizes the binding in both systems and He(,2)D('+) is more stable than He(,2)H('+) by about 1.0 KJ/mol. Second order perturbation calculations are also carried out for both systems with the potential expanded to fourth order of internal coordinates. The perturbation results are surprisingly in good agreement with the accurate variational results for a few low-lying states.","Made available in DSpace on 2014-12-15T23:18:41Z (GMT). No. of bitstreams: 1 8623350.pdf: 2911351 bytes, checksum: ce5843d11686f0fab248aa96e0dc1b41 (MD5) Previous issue date: 1986","Embargo set by: Seth Robbins for item 70494 Lift date: Forever Reason: Restricted to the U of I community idenfinitely during batch ingest of legacy ETDs","Restricted to the U of I community idenfinitely during batch ingest of legacy ETDs","U of I Only","106 p.","Thesis (Ph.D.)--University of Illinois at Urbana-Champaign, 1986."]},{"key":"dc:title","label":"Title","values":["Rotation-Vibration States of Weakly Bound Linear Symmetric Triatomic Molecules: Helium-Hydride and Helium-Deuteride (Hamiltonian, Variation, Direct Coordinate Transformation)"]}]}],"canonical_facts":{"dc:creator":["Lee, Jae Shin"],"dc:date":["2014-12-15T23:18:41Z","10000-01-01","1986"],"dc:description":["The rotation-vibration states of the linear He(,2)H('+) and He(,2)D('+) molecules are investigated by an ab initio variational approach with the Hamiltonian recently derived by Estes and Secrest through direct coordinate transformation method. Various forms of this Hamiltonian for a linear triatomic molecule are presented. The potential energy function for the He(,2)H('+) and He(,2)D('+) molecules is expanded in terms of power series of local functions of internal coordinates. These results show strong mixing between the vibrational modes, especially between symmetric stretch and bend modes for He(,2)H('+). The effect of the motion of the nuclei on the binding energy are examined by calculating the zero point energies in the diatomics and triatomics. It is found that the zero point energy contribution destabilizes the binding in both systems and He(,2)D('+) is more stable than He(,2)H('+) by about 1.0 KJ/mol. Second order perturbation calculations are also carried out for both systems with the potential expanded to fourth order of internal coordinates. The perturbation results are surprisingly in good agreement with the accurate variational results for a few low-lying states.","Made available in DSpace on 2014-12-15T23:18:41Z (GMT). No. of bitstreams: 1 8623350.pdf: 2911351 bytes, checksum: ce5843d11686f0fab248aa96e0dc1b41 (MD5) Previous issue date: 1986","Embargo set by: Seth Robbins for item 70494 Lift date: Forever Reason: Restricted to the U of I community idenfinitely during batch ingest of legacy ETDs","Restricted to the U of I community idenfinitely during batch ingest of legacy ETDs","U of I Only","106 p.","Thesis (Ph.D.)--University of Illinois at Urbana-Champaign, 1986."],"dc:identifier":["http://hdl.handle.net/2142/70328","(UMI)AAI8623350"],"dc:subject":["Chemistry, Physical"],"dc:title":["Rotation-Vibration States of Weakly Bound Linear Symmetric Triatomic Molecules: Helium-Hydride and Helium-Deuteride (Hamiltonian, Variation, Direct Coordinate Transformation)"],"dc:type":["text"],"thesis:degree_discipline":["Chemistry"],"thesis:degree_level":["Dissertation"],"thesis:degree_name":["Ph.D."],"thesis:institution_name":["University of Illinois at Urbana-Champaign"]},"updated_at":"2026-07-22T22:26:02Z"}