{"id":{"repo_id":"radboud","oai_identifier":"oai:repository.ubn.ru.nl:2066/60679"},"canonical_url":"https://search.dev.ndltd.org/etd/radboud/oai:repository.ubn.ru.nl:2066/60679","repository":{"repo_id":"radboud","name":"Radboud University Nijmegen","base_url":"https://repository.ubn.ru.nl/oai/request"},"display":{"title":"Dynamics of open-shell van der Waals complexes","abstract":"Contains fulltext : 60679.pdf (Publisher’s version ) (Open Access)","abstract_html":"Contains fulltext : 60679.pdf (Publisher’s version ) (Open Access)","abstract_has_math":false,"creators":["Zeimen, W."],"institution":"S.l. : s.n.","degree_name":null,"degree_level":null,"degree_discipline":null,"degree_department":null,"school":null,"contributors":["Avoird, A. van der","Groenenboom, G.C."],"advisors":[],"committee_chairs":[],"committee_members":[],"year":2004,"date_issued":"2004","date_published":"2004","updated_at":"2026-07-24T04:01:52Z","subjects":["Theoretical Chemistry"],"languages":[],"rights":[],"rights_urls":[],"identifier_entries":[]},"links":{"outbound_url":"http://hdl.handle.net/2066/60679","outbound_label":"Handle","outbound_source":"dc:identifier"},"metadata_groups":[{"id":"people","label":"People","entries":[{"key":"dc:contributor","label":"Contributor","values":["Avoird, A. van der","Groenenboom, G.C."]},{"key":"dc:creator","label":"Author","values":["Zeimen, W."]}]},{"id":"academic_context","label":"Academic Context","entries":[{"key":"dc:date","label":"Dc Date","values":["2004"]},{"key":"dc:publisher","label":"Institution","values":["S.l. : s.n."]},{"key":"dc:type","label":"Dc Type","values":["Doctoral thesis"]}]},{"id":"subjects_keywords","label":"Subjects and Keywords","entries":[{"key":"dc:subject","label":"Dc Subject","values":["Theoretical Chemistry"]}]},{"id":"identifiers","label":"Identifiers","entries":[{"key":"dc:identifier","label":"Identifier","values":["https://repository.ubn.ru.nl//bitstream/handle/2066/60679/60679.pdf","http://hdl.handle.net/2066/60679"]}]},{"id":"additional","label":"Additional Metadata","entries":[{"key":"dc:description","label":"Description","values":["Contains fulltext : 60679.pdf (Publisher’s version ) (Open Access)","This thesis deals with open-shell atom-diatom complexes which are of interest because they can be considered as model systems for complexes of larger open-shell molecules. Intermolecular potential surfaces were computed by means of ab initio electronic structure calculations or taken from the literature. The bound levels of the complex were obtained by solving the Schrödinger equation for the nuclear motion problem. The standard harmonic oscillator approach to solve this problem is not applicable here, because of the large amplitude internal motions in these weakly bound complexes. Instead, the bound levels were obtained by solving a coupled-channel problem in Jacobi coordinates. Photodissociation of complexes, a half-collision, was studied with the aid of full coupled-channel scattering calculations. The two-step procedure to treat the electronic and nuclear motion problems is similar to the Born-Oppenheimer model, but it should be emphasized that the standard Born-Oppenheimer or adiabatic approximation is not valid for these open-shell complexes. The electronic states of the complex become degenerate, i.e., the corresponding adiabatic potential energy surfaces coincide, at linear geometries and for a large distance between the interacting molecules. Non-adiabatic coupling between different electronic states that originates from the nuclear kinetic energy operator becomes important in these regions. A generalized Born-Oppenheimer model was applied that involves the multiple asymptotically degenerate electronic states simultaneously and takes into account the non-adiabatic coupling between these states. This coupling was not explicitly considered, however, but the adiabatic states were transformed into diabatic states that are no longer coupled by the nuclear kinetic energy operator. This approach is briefly explained in Chapter 2 of the thesis. It was applied to several atom-diatom complexes with either the atom or the diatom being an open-shell system in Chapters 3 to 7","RU Radboud Universiteit Nijmegen, 17 maart 2004","Promotor : Avoird, A. van der Co-promotor : Groenenboom, G.C.","161 p."]},{"key":"dc:title","label":"Title","values":["Dynamics of open-shell van der Waals complexes"]}]}],"canonical_facts":{"dc:contributor":["Avoird, A. van der","Groenenboom, G.C."],"dc:creator":["Zeimen, W."],"dc:date":["2004"],"dc:description":["Contains fulltext : 60679.pdf (Publisher’s version ) (Open Access)","This thesis deals with open-shell atom-diatom complexes which are of interest because they can be considered as model systems for complexes of larger open-shell molecules. Intermolecular potential surfaces were computed by means of ab initio electronic structure calculations or taken from the literature. The bound levels of the complex were obtained by solving the Schrödinger equation for the nuclear motion problem. The standard harmonic oscillator approach to solve this problem is not applicable here, because of the large amplitude internal motions in these weakly bound complexes. Instead, the bound levels were obtained by solving a coupled-channel problem in Jacobi coordinates. Photodissociation of complexes, a half-collision, was studied with the aid of full coupled-channel scattering calculations. The two-step procedure to treat the electronic and nuclear motion problems is similar to the Born-Oppenheimer model, but it should be emphasized that the standard Born-Oppenheimer or adiabatic approximation is not valid for these open-shell complexes. The electronic states of the complex become degenerate, i.e., the corresponding adiabatic potential energy surfaces coincide, at linear geometries and for a large distance between the interacting molecules. Non-adiabatic coupling between different electronic states that originates from the nuclear kinetic energy operator becomes important in these regions. A generalized Born-Oppenheimer model was applied that involves the multiple asymptotically degenerate electronic states simultaneously and takes into account the non-adiabatic coupling between these states. This coupling was not explicitly considered, however, but the adiabatic states were transformed into diabatic states that are no longer coupled by the nuclear kinetic energy operator. This approach is briefly explained in Chapter 2 of the thesis. It was applied to several atom-diatom complexes with either the atom or the diatom being an open-shell system in Chapters 3 to 7","RU Radboud Universiteit Nijmegen, 17 maart 2004","Promotor : Avoird, A. van der Co-promotor : Groenenboom, G.C.","161 p."],"dc:identifier":["https://repository.ubn.ru.nl//bitstream/handle/2066/60679/60679.pdf","http://hdl.handle.net/2066/60679"],"dc:publisher":["S.l. : s.n."],"dc:subject":["Theoretical Chemistry"],"dc:title":["Dynamics of open-shell van der Waals complexes"],"dc:type":["Doctoral thesis"]},"updated_at":"2026-07-24T04:01:52Z"}