Schemmel, Dominik (2010) Ab initio investigations on H bonded molecular clusters. PhD, Universität Regensburg.
| License: Publishing license for publications excluding print on demand Download (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 ...
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 |
| Status: | Published |
| Refereed: | Yes, this version has been refereed |
| Created at the University of Regensburg: | Yes |
| Item ID: | 18080 |
Download Statistics