{"108241":{"#nid":"108241","#data":{"type":"event","title":"Prof. John Stanton, University of Texas at Austin","body":[{"value":"\u003Cp\u003EProf. John Stanton, University of Texas at Austin\u003C\/p\u003E\u003Cp\u003EELECTRONIC SPECTRA FROM SOPHISTICATED MODEL HAMILTONIANS BASED ON COUPLED-CLUSTER CALCULATIONS\u003C\/p\u003E\u003Cp\u003EPhysical Chemistry Seminar Series\u003C\/p\u003E\u003Cp\u003EThis talk reviews some recent advances in the computation of molecular electronic spectra. Specifically, the work focuses on \u0022difficult\u0022 systems in which the usual Franck-Condon model is inadequate because of the coupling between nuclear and electronic degrees of freedom. The approaches used are based on fairly elaborate parametrizations of the diabatic model Hamiltonian method that was popularized by Koppel, Domcke and Cederbaum (KDC) many years ago. The parametrizations are based on high-level electronic structure calculations using equation-of-motion coupled-cluster theory, including a recent ansatz that provides a well-de ned description of the (quasi)diabatic electronic states that form the basis in the model Hamiltonian. The talk begins with a very simple introduction to vibronic effects in molecular spectroscopy, provides an overview of the KDC Hamiltonian and the parametrization approach, and concludes with examples from photodetachment and absorption spectroscopy.\u003C\/p\u003E\u003Cp\u003EFor more information contact \u003Ca href=\u0022mailto:hernandez@chemistry.gatech.edu\u0022\u003EProf. Rigoberto Hernandez\u003C\/a\u003E (404-894-0594).\u003C\/p\u003E","summary":null,"format":"limited_html"}],"field_subtitle":"","field_summary":[{"value":"\u003Cp\u003EProf. John Stanton, University of Texas at Austin\u003C\/p\u003E\n\u003Cp\u003E\u003Cem\u003E\u003Cstrong\u003EELECTRONIC SPECTRA FROM SOPHISTICATED MODEL HAMILTONIANS BASED ON COUPLED-CLUSTER CALCULATIONS\u003C\/strong\u003E\u003C\/em\u003E\u003C\/p\u003E\n\u003Cp\u003EPhysical Chemistry Seminar Series\u003C\/p\u003E","format":"limited_html"}],"field_summary_sentence":[{"value":"Prof. John Stanton, University of Texas at Austin"}],"uid":"27275","created_gmt":"2012-02-09 13:39:33","changed_gmt":"2016-10-08 01:58:00","author":"Shirley Tomes","boilerplate_text":"","field_publication":"","field_article_url":"","field_event_time":{"event_time_start":"2012-03-16T17:00:00-04:00","event_time_end":"2012-03-16T18:00:00-04:00","event_time_end_last":"2012-03-16T18:00:00-04:00","gmt_time_start":"2012-03-16 21:00:00","gmt_time_end":"2012-03-16 22:00:00","gmt_time_end_last":"2012-03-16 22:00:00","rrule":null,"timezone":"America\/New_York"},"extras":[],"related_links":[{"url":"http:\/\/www.cm.utexas.edu\/john_stanton","title":"Prof. John Stanton, University of Texas at Austin"}],"groups":[{"id":"85951","name":"School of Chemistry and Biochemistry"}],"categories":[],"keywords":[],"core_research_areas":[],"news_room_topics":[],"event_categories":[{"id":"1795","name":"Seminar\/Lecture\/Colloquium"}],"invited_audience":[],"affiliations":[],"classification":[],"areas_of_expertise":[],"news_and_recent_appearances":[],"phone":[],"contact":[{"value":"\u003Cp\u003EShirley Tomes (404-894-0591) \u003Ca href=\u0022mailto:shirley.tomes@chemistry.gatech.edu\u0022\u003Eshirley.tomes@chemistry.gatech.edu\u003C\/a\u003E\u003C\/p\u003E","format":"limited_html"}],"email":[],"slides":[],"orientation":[],"userdata":""}}}