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Ab initio investigations on H bonded molecular clusters

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

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Date of publication of this fulltext: 26 Nov 2010 12:26

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 ...


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 ...


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
Interdisciplinary Subject Network:Not selected
Keywords:Quantenchemie, ab-initio-Rechnungen, CC2, MP2, SCS, Coupled Cluster, SAPT, molekulare Cluster, intermolekulare Wechselwirkungen, Anilin, 2-Naphthol, Phosphorsulfidkäfig-Tantalchlorid-Addukte
Dewey Decimal Classification:500 Science > 540 Chemistry & allied sciences
Refereed:Yes, this version has been refereed
Created at the University of Regensburg:Yes
Item ID:18080
Owner only: item control page


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