Author: Kadyr K. TimergazinePublisher:
ISBN:
Category :
Languages : en
Pages :
Book Description
Structure, Photochemistry and Charge-transfer-to-solvent Relaxation Dynamics of Anionic Clusters
Theoretical Studies of Seeded Water Clusters
Author: Denise KochPublisher:
ISBN:
Category :
Languages : en
Pages : 0
Book Description
This thesis provides a detailed and thorough theoretical investigation of the solvation structure of ions in water clusters and of solvation effects on photochemically-induced electron transfer processes occurring in seeded aqueous clusters. NaI(H 2 O) n clusters were chosen as a model system for the latter because the electronic structure of NaI is characterized by a curve crossing of ionic and covalent states, and the presence of solvent molecules can significantly affect the NaI electronic structure and photodissociation dynamics due to the differential solvation of these two states. Furthermore, the surface solvation state adopted by large halide ions determines to a great extent the solvation structure of alkali-metal halides in water clusters, and therefore significantly affect their photochemistry. The first-ever rigorous investigation of the solvation thermodynamics of halide-water clusters, presented here, reveals that entropy and polarization drive the ion from a surface to interior solvation structure by cluster size 20 for fluoride, and cluster size 60 for the heavier halides. The outcome of the simulations seems to depend strongly on the choice of model used to describe the system intermolecular interactions, and an array of first-principles simulation methodologies has been designed accordingly. Designing models that allow for solvent polarization and computationally efficient semiempirical methods that can properly describe weak interactions is shown to be essential throughout the thesis. Nonadiabatic simulation techniques were developed, in combination with an hybrid quantum-mechanics/molecular mechanics (QM/MM) model to describe intermolecular interactions, in order to investigate the photodissociation dynamics of NaI(H 2 O) n clusters. Simulation results suggest that the addition of only a few water molecules is sufficient to completely quench the oscillatory NaI dynamics observed in the gas phase, but that the process is dominated by rapid water evaporation. As a result, electron transfer in NaI(H 2 O) n is largely governed by the NaI large-amplitude motion, like in the gas phase, and the solvent only influences the nonadiabatic dynamics by mediating the Nal internuclear separation at which curve crossing occurs. When embedded in an argon matrix, however, the NaI(H 2 O) n nonadiabatic dynamics appears to involve an activationless or activated inverted electron transfer process along the solvent coordinate analogous to what may occur in solution.
Charge Transfer Photochemistry of Coordination Compounds
Author: Otto HorvathPublisher: Wiley-VCH
ISBN:
Category : Science
Languages : en
Pages : 408
Book Description
Proceedings of the 17th Annual International Symposium on High Performance Computing Systems and Applications and the OSCAR Symposium
Author: National Research Council CanadaPublisher: NRC Research Press
ISBN: 9780660190280
Category : Computers
Languages : en
Pages : 354
Book Description
The 17th annual International Symposium on High Performance Systems and Applications (HPCS 2003) and the first OSCAR Symposium were held in Sherbrooke, Quebec Canada, May 11-14, 2003. The proceedings cover various areas of High Performance Computing, from specific scientific applications to computer architecture. OSCAR is an Open Source clustering software suite for building, maintaining, and using high performance clusters.
Organic Photochemistry and Photophysics
Author: V. RamamurthyPublisher: CRC Press
ISBN: 1420036998
Category : Science
Languages : en
Pages : 312
Book Description
Featuring contributions from leading experts, Organic Photochemistry and Photophysics is a unique resource that addresses the organic photochemistry and photophysical behavior in aromatic molecules, thiocarbonyls, selected porphyrins, and metalloporphyrins. The book presents theories pertaining to radiative and radiationless transitions. It
The Chemical Dynamics and Kinetics of Small Radicals
Author: Kopin LiuPublisher: World Scientific
ISBN: 9789810229849
Category : Science
Languages : en
Pages : 622
Book Description
This book highlights recent progress in the chemistry of radicals. Developments include the growing use of lasers to generate radicals, the application of lasers to provide state, angular, polarization, energy and real-time resolution in kinetics and dynamics experiments, the development of theories for handling the reactions of radicals, and the simulation of the reaction dynamics of increasingly larger systems for direct comparison to experimental results. The book emphasizes the increasing interaction between experimental dynamics, kinetics and theory. It is appropriate for chemistry graduate students and researchers about to enter the field. However, the discussions of some topics progress to a more advanced level so that even an expert will find the book useful.
Physics Briefs
Author: Bioinorganic Photochemistry
Author: Grazyna StochelPublisher: John Wiley & Sons
ISBN: 9781405193276
Category : Science
Languages : en
Pages : 398
Book Description
Bioinorganic photochemistry is a rapidly evolving field integrating inorganic photochemistry with biological, medical and environmental sciences. The interactions of light with inorganic species in natural systems, and the applications in artificial systems of medical or environmental importance, form the basis of this challenging inter-disciplinary research area. Bioinorganic Photochemistry provides a comprehensive overview of the concepts and reactions fundamental to the field, illustrating important applications in biological, medical and environmental sciences. Topics covered include: Cosmic and environmental photochemistry Photochemistry of biologically relevant nanoassemblies Molecular aspects of photosynthesis Photoinduced electron transfer in biosystems Modern therapeutic strategies in photomedicine The book concludes with an outlook for the future of environmental protection, discussing emerging techniques in the field of pollution abatement, and the potential for bioinorganic photochemistry as a pathway to developing cheap, environmentally friendly sources of energy. Written as an authoritative guide for researchers involved in the development of bioinorganic photochemical processes, Bioinorganic Photochemistry is also accessible to scientists new to the field, and will be a key reference source for advanced courses in inorganic, and bioinorganic chemistry.
Charge and Energy Transfer Dynamics in Molecular Systems
Author: Volkhard MayPublisher: John Wiley & Sons
ISBN: 3527633812
Category : Science
Languages : en
Pages : 600
Book Description
This 3rd edition has been expanded and updated to account for recent developments, while new illustrative examples as well as an enlarged reference list have also been added. It naturally retains the successful concept of its predecessors in presenting a unified perspective on molecular charge and energy transfer processes, thus bridging the regimes of coherent and dissipative dynamics, and establishing a connection between classic rate theories and modern treatments of ultrafast phenomena. Among the new topics are: - Time-dependent density functional theory - Heterogeneous electron transfer, e.g. between molecules and metal or semiconductor surfaces - Current flows through a single molecule. While serving as an introduction for graduate students and researchers, this is equally must-have reading for theoreticians and experimentalists, as well as an aid to interpreting experimental data and accessing the original literature.
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