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Ab initio investigations on H bonded molecular clusters

URN to cite this document: urn:nbn:de:bvb:355-epub-180809

Schemmel, Dominik (2010) Ab initio investigations on H bonded molecular clusters. PhD, Universität Regensburg

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Abstract (English)

In this work molecular clusters of phenol and 2-naphthol with water, and molecular aniline homoclusters were studied by means of ab initio electronic structure theory. These systems can be observed experimentally in supersonic beam experiments and measured mass-selectively by spectroscopic methods. Molecular clusters in such experimental setups serve as test beds to explore the intermolecular ...

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Translation of the abstract (German)

In dieser Arbeit wurden molekulare Cluster, bestehend aus Phenol und 2-Naphthol mit Wasser, sowie reine Anilincluster mittels ab initio Elektronenstrukturtheorie untersucht. Diese Systeme können experimentell im Düsenstrahl-Experiment untersucht werden, und massenselektiv mittels spektroskopischen Methoden charakterisiert werden. Molekulare Cluster dienen in solchen Experimenten als Testbett, um ...

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Export bibliographical data



Item Type:Thesis of the University of Regensburg (PhD)
Date:26 November 2010
Referee:Prof. Dr. Martin Schütz and Prof. Dr. Bernhard Dick
Date of exam:12 November 2010
Institutions:Chemistry and Pharmacy > Institut für Physikalische und Theoretische Chemie > Research Group Theoretical Chemistry > Prof. Dr. Martin Schütz
Research groups and research centres:Not selected
Keywords:Quantenchemie, ab-initio-Rechnungen, CC2, MP2, SCS, Coupled Cluster, SAPT, molekulare Cluster, intermolekulare Wechselwirkungen, Anilin, 2-Naphthol, Phosphorsulfidkäfig-Tantalchlorid-Addukte
Subjects:500 Science > 540 Chemistry & allied sciences
Status:Published
Refereed:Yes, this version has been refereed
Created at the University of Regensburg:Yes
Owner: Universitätsbibliothek Regensburg
Deposited On:26 Nov 2010 12:26
Last Modified:13 Mar 2014 14:13
Item ID:18080
Owner Only: item control page

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