{"id":{"repo_id":"uiuc","oai_identifier":"oai:www.ideals.illinois.edu:2142/70373"},"canonical_url":"https://search.dev.ndltd.org/etd/uiuc/oai:www.ideals.illinois.edu:2142/70373","repository":{"repo_id":"uiuc","name":"University of Illinois - Urbana-Champaign","base_url":"https://www.ideals.illinois.edu/oai-pmh"},"display":{"title":"The Role of Electrical Interactions in Hydrogen Bonding","abstract":"High level theoretical calculations have been used in recent years with great success to study weak hydrogen bonded complexes. Spectroscopic constants and potential energy surfaces are all issues that may be addressed by theoretical investigations. One recurring conclusion from the various studies has been the importance of electrical interactions in hydrogen bonding. A simple model that includes both permanent moment interaction and charge polarization is developed and applied to a wide range of hydrogen bonded complexes. The results from the electrical model is compared with both high level ab initio results and experimental data when available, and it is found that it gives an excellent description of the orientational parameters in weakly bound complexes as well as account very well for the changes in the monomers' potential surfaces as a result of complex formation.","abstract_html":"High level theoretical calculations have been used in recent years with great success to study weak hydrogen bonded complexes. Spectroscopic constants and potential energy surfaces are all issues that may be addressed by theoretical investigations. One recurring conclusion from the various studies has been the importance of electrical interactions in hydrogen bonding. A simple model that includes both permanent moment interaction and charge polarization is developed and applied to a wide range of hydrogen bonded complexes. The results from the electrical model is compared with both high level ab initio results and experimental data when available, and it is found that it gives an excellent description of the orientational parameters in weakly bound complexes as well as account very well for the changes in the monomers' potential surfaces as a result of complex formation.","abstract_has_math":false,"creators":["Liu, Shi-Yi"],"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":"2014-12-15T23:18:59Z","date_published":"2014-12-15T23:18:59Z","updated_at":"2026-07-22T22:26:02Z","subjects":["Chemistry, Physical"],"languages":[],"rights":[],"rights_urls":[],"identifier_entries":[{"key":"dc:identifier","label":"Identifier","values":["(UMI)AAI8721696"],"render_values":[{"text":"(UMI)AAI8721696","href":null,"code":true}]}]},"links":{"outbound_url":"http://hdl.handle.net/2142/70373","outbound_label":"Handle","outbound_source":"dc:identifier"},"metadata_groups":[{"id":"people","label":"People","entries":[{"key":"dc:creator","label":"Author","values":["Liu, Shi-Yi"]}]},{"id":"academic_context","label":"Academic Context","entries":[{"key":"dc:date","label":"Dc Date","values":["2014-12-15T23:18:59Z","10000-01-01","1987"]},{"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/2142/70373","(UMI)AAI8721696"]}]},{"id":"additional","label":"Additional Metadata","entries":[{"key":"dc:description","label":"Description","values":["High level theoretical calculations have been used in recent years with great success to study weak hydrogen bonded complexes. Spectroscopic constants and potential energy surfaces are all issues that may be addressed by theoretical investigations. One recurring conclusion from the various studies has been the importance of electrical interactions in hydrogen bonding. A simple model that includes both permanent moment interaction and charge polarization is developed and applied to a wide range of hydrogen bonded complexes. The results from the electrical model is compared with both high level ab initio results and experimental data when available, and it is found that it gives an excellent description of the orientational parameters in weakly bound complexes as well as account very well for the changes in the monomers' potential surfaces as a result of complex formation.","The significance of the success the electrical model has had is that hydrogen bonding no longer appears to be a unique type of interaction. And that it may be possible to look at all molecular clusters in a very uniform way and this may pave the way to better understanding large biomolecular systems and condensed phase chemistry.","Made available in DSpace on 2014-12-15T23:18:59Z (GMT). No. of bitstreams: 1 8721696.pdf: 3882994 bytes, checksum: af62d13d5bbde5f10970fe969ba51a96 (MD5) Previous issue date: 1987","Embargo set by: Seth Robbins for item 70539 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","146 p.","Thesis (Ph.D.)--University of Illinois at Urbana-Champaign, 1987."]},{"key":"dc:title","label":"Title","values":["The Role of Electrical Interactions in Hydrogen Bonding"]}]}],"canonical_facts":{"dc:creator":["Liu, Shi-Yi"],"dc:date":["2014-12-15T23:18:59Z","10000-01-01","1987"],"dc:description":["High level theoretical calculations have been used in recent years with great success to study weak hydrogen bonded complexes. Spectroscopic constants and potential energy surfaces are all issues that may be addressed by theoretical investigations. One recurring conclusion from the various studies has been the importance of electrical interactions in hydrogen bonding. A simple model that includes both permanent moment interaction and charge polarization is developed and applied to a wide range of hydrogen bonded complexes. The results from the electrical model is compared with both high level ab initio results and experimental data when available, and it is found that it gives an excellent description of the orientational parameters in weakly bound complexes as well as account very well for the changes in the monomers' potential surfaces as a result of complex formation.","The significance of the success the electrical model has had is that hydrogen bonding no longer appears to be a unique type of interaction. And that it may be possible to look at all molecular clusters in a very uniform way and this may pave the way to better understanding large biomolecular systems and condensed phase chemistry.","Made available in DSpace on 2014-12-15T23:18:59Z (GMT). No. of bitstreams: 1 8721696.pdf: 3882994 bytes, checksum: af62d13d5bbde5f10970fe969ba51a96 (MD5) Previous issue date: 1987","Embargo set by: Seth Robbins for item 70539 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","146 p.","Thesis (Ph.D.)--University of Illinois at Urbana-Champaign, 1987."],"dc:identifier":["http://hdl.handle.net/2142/70373","(UMI)AAI8721696"],"dc:subject":["Chemistry, Physical"],"dc:title":["The Role of Electrical Interactions in Hydrogen Bonding"],"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"}