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 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.