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Quantum-classical modeling of non-adiabatic transitions in polyatomic systems

by Diana Constanta Tranca
Doctoral thesis
Date of Examination:2009-10-30
Date of issue:2010-04-08
Advisor:Prof. Dr. Jürgen Troe
Referee:Prof. Dr. Jürgen Troe
Referee:Prof. Dr. Jörg Schroeder
crossref-logoPersistent Address: http://dx.doi.org/10.53846/goediss-2605

 

 

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Abstract

English

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.
Keywords: UV/vis absorption spectra; photoisomerization; quantum-classical approximation

Other Languages

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.
Schlagwörter: UV/vis Absorptionsspektren; Photoisomerisierungs-Prozessen; quanten-chemische Berechnungen
 

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