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Ab initio investigations on H bonded molecular clusters

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Schemmel, Dominik
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 ...


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