dc.contributor.advisor | Troe, Jürgen Prof. Dr. | de |
dc.contributor.author | Tranca, Diana Constanta | de |
dc.date.accessioned | 2010-04-08T12:11:05Z | de |
dc.date.accessioned | 2013-01-18T13:29:23Z | de |
dc.date.available | 2013-01-30T23:50:56Z | de |
dc.date.issued | 2010-04-08 | de |
dc.identifier.uri | http://hdl.handle.net/11858/00-1735-0000-0006-B684-C | de |
dc.identifier.uri | http://dx.doi.org/10.53846/goediss-2605 | |
dc.identifier.uri | http://dx.doi.org/10.53846/goediss-2605 | |
dc.description.abstract | Das grundlegende Thema dieser Arbeit ist die
Untersuchung der nicht adiabaten Dynamik in großeren
Molekülen mit der Non-Markovian Quantum Classical
Approximation (NQCA). Die NQCA Methode wird zur
Untersuchung von UV/vis Absorptionsspektren und zum
Studium von Photoisomerisierungs-Prozessen diese
Moleküle angewendet. Für beide Fälle wurde eine
Computerprogramm entwickelt. Dieses Programm kombiniert
quanten-chemische Berechnungen von PES (potential
energy surface) und MD (Molecular Dynamics)
Simulationen der Dynamik in Phasenraum. Alle
Eingangparameter wurden quantenchemisch berechnet oder
aus spektroskopischen Daten geschätzt. | de |
dc.format.mimetype | application/pdf | de |
dc.language.iso | eng | de |
dc.rights.uri | http://creativecommons.org/licenses/by-nc-nd/3.0/ | de |
dc.title | Quantum-classical modeling of non-adiabatic transitions in polyatomic systems | de |
dc.type | doctoralThesis | de |
dc.contributor.referee | Troe, Jürgen Prof. Dr. | de |
dc.date.examination | 2009-10-30 | de |
dc.subject.dnb | 500 Naturwissenschaften allgemein | de |
dc.description.abstracteng | The basic subject of this thesis is the
investigation of non-adiabatic dynamics in polyatomic
molecules by using the Non-Markovian Quantum Classical
Approximation (NQCA). In the present thesis the NQCA
method is applied to the investigation of the
Ultraviolet/Visible (UV/vis) absorption spectra and of
the photoisomerization processes of polyatomic
molecules. For both cases the corresponding computer
programs have been developed. The programs combine the
quantum-chemical calculations of the PESs (potential
energy surface) and MD (Molecular Dynamics) simulations
of the dynamics in their phase spaces. All the input
parameters were estimated either from the high-level
quantum-chemical calculations or from the
spectroscopical data. | de |
dc.contributor.coReferee | Schroeder, Jörg Prof. Dr. | de |
dc.subject.topic | Mathematics and Computer Science | de |
dc.subject.ger | UV/vis Absorptionsspektren | de |
dc.subject.ger | Photoisomerisierungs-Prozessen | de |
dc.subject.ger | quanten-chemische Berechnungen | de |
dc.subject.eng | UV/vis absorption spectra | de |
dc.subject.eng | photoisomerization | de |
dc.subject.eng | quantum-classical approximation | de |
dc.subject.bk | Spektroskopie -> 33.07 (Spektroskopie) | de |
dc.identifier.urn | urn:nbn:de:gbv:7-webdoc-2424-9 | de |
dc.identifier.purl | webdoc-2424 | de |
dc.affiliation.institute | Fakultät für Physik | de |
dc.identifier.ppn | 668703997 | de |