Browse:

The university is member of the Confederation of Open Access Repositories (COAR)

More information about Open Acces at open-acces.net

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

Preview

Publishing license for publications excluding print on demand
PDF - Requires a PDF viewer such as GSview, Xpdf or Adobe Acrobat Reader
9Mb

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 interactions, since they are vibrationally cold and isolated from environmental influences. The complementary treatment of these systems by ab initio methods allows for a more profound interpretation of the systems measured. In conclusion, the spectra of phenol- and 2-naphthol-water clusters, whose interpretation was unclear for more than 15 years could finally be explained. Furthermore the delicate system of aniline homoclusters was interpreted.
Beside molecular clusters, also tantalum chloride adducts with phosphorus sulfide cages were investigated with the intriguing result, that the often neglected dispersion interaction occasionally plays an important role in inorganic systems.

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 intermolekulare Wechselwirkungen zu studieren, da sie vibronisch kalt und von Umgebungseinflüssen isoliert sind. Die komplementäre Untersuchung dieser Systeme mittels ab-initio-Methoden erlaubt eine tiefergehende Interpretation der gemessenen Systeme. Die Spektren der Phenol- und 2-Naphthol-Wasser-Cluster, deren Interpretation seit mehr als 15 Jahren unklar war, konnten schließlich erklärt werden. Darüber hinaus wurde das komplizierte System der Anilincluster interpretiert.
Neben molekularen Clustern wurden auch Tantalchlorid-Phosphorschwefelkäfig-Addukte untersucht, mit dem verblüffenden Ergebnis, dass die oftmals vernachlässigten Dispersionswechselwirkungen bisweilen eine wichtige Rolle in der anorganischen Chemie spielen.

Item Type:	Thesis of the University of Regensburg (PhD)
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
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 13:26
Last Modified:	21 Jul 2011 00:41
Item ID:	18080

Export bibliographical data

Literature of the same author

in this repository

at BASE

at Google Scholar

at Scirus

Bookmark

Owner Only: item control page