Molecular symmetry, quantum chemistry and dynamics [Elektronische Ressource] : simulation of laser driven molecular torsion in the presence of a conical intersection / by Salih J. I. Al-Jabour

Molecular symmetry, quantum chemistry and dynamics [Elektronische Ressource] : simulation of laser driven molecular torsion in the presence of a conical intersection / by Salih J. I. Al-Jabour

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Molecular Symmetry, Quantum Chemistry andDynamics: Simulation of Laser Driven MolecularTorsion in the Presence of a Conical IntersectionINAUGURAL- DISSERTATIONto obtain the academic degreeDoctor rerum naturalium (Dr. rer. nat.)submitted to the Department of Biology, Chemistry andPharmacyof Freie Universtat BerlinbySalih J. I. Al-Jabourfrom Hebron, Palestine2011Erstgutachter : Prof. Dr. J¨orn ManzZweitgutachter : Prof. Dr. Leticia Gonz´alezTag der Disputation : 16.2.2011Molekulsymmetrie, Quantenchemie und Dynamik:Modellsimulationen zur laser-induzierten Torsion inAnwesenheit von konischen DurchschneidungenINAUGURAL- DISSERTATIONzur Erlangug des Doktorgradesder Freien Universitat BerlinFachbereich Biologie, Chemie, Pharmazievorgelegt vonSalih J. I. Al-Jabouraus Hebron, Pal¨astina2011PublicationMolecular symmetry properties of conical intersections and non-adiabaticcoupling terms: Theory and quantum chemical demonstration for cyclopenta-2,4-dienimine C H NH.5 4Al-Jabour, S., Baer, M., Deeb, O., Leibscher, M., Manz, J., Xu, X., Zilberg,S., J. Phys. Chem. A. (2010) 114, 2991-3010.AbstractConical intersections (CIs) and the related non-adiabatic coupling terms(NACTs) are essential for the description of radiation-less processes involvedin photochemistry. It was found that the molecular symmetry imposes con-straints on CIs, NACTs and the transition dipole moments with respect tosymmetry-adapted coordinates.

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Published 01 January 2011
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Molecular Symmetry, Quantum Chemistry and
Dynamics: Simulation of Laser Driven Molecular
Torsion in the Presence of a Conical Intersection
INAUGURAL- DISSERTATION
to obtain the academic degree
Doctor rerum naturalium (Dr. rer. nat.)
submitted to the Department of Biology, Chemistry and
Pharmacy
of Freie Universtat Berlin
by
Salih J. I. Al-Jabour
from Hebron, Palestine
2011Erstgutachter : Prof. Dr. J¨orn Manz
Zweitgutachter : Prof. Dr. Leticia Gonz´alez
Tag der Disputation : 16.2.2011Molekulsymmetrie, Quantenchemie und Dynamik:
Modellsimulationen zur laser-induzierten Torsion in
Anwesenheit von konischen Durchschneidungen
INAUGURAL- DISSERTATION
zur Erlangug des Doktorgrades
der Freien Universitat Berlin
Fachbereich Biologie, Chemie, Pharmazie
vorgelegt von
Salih J. I. Al-Jabour
aus Hebron, Pal¨astina
2011Publication
Molecular symmetry properties of conical intersections and non-adiabatic
coupling terms: Theory and quantum chemical demonstration for cyclopenta-
2,4-dienimine C H NH.5 4
Al-Jabour, S., Baer, M., Deeb, O., Leibscher, M., Manz, J., Xu, X., Zilberg,
S., J. Phys. Chem. A. (2010) 114, 2991-3010.Abstract
Conical intersections (CIs) and the related non-adiabatic coupling terms
(NACTs) are essential for the description of radiation-less processes involved
in photochemistry. It was found that the molecular symmetry imposes con-
straints on CIs, NACTs and the transition dipole moments with respect to
symmetry-adapted coordinates. These have consequences for ab initio quan-
tum chemistry calculations of the NACTs, transition dipole moments and for
thenon-adiabaticreactiondynamicswhichismediatedbytheNACTs. Inthis
study, a new combination is presented of the three field of research: quantum
chemistry, quantum dynamics and theory of the molecular symmetry groups.
This combination shows the importance of the of the
CIs, NACTs and transition dipole moments for the photo-induced nuclear
dynamics. These investigations are demonstrated for the cis-trans isomer-
ization of the model system Cyclopenta-2,4-Dienimine (C H NH) which has5 4
C (M) molecular symmetry, by photo-induced torsion of the H-atom versus2v
the C H N fragment around the CN axis.5 4