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Understanding The Interplay Between Geometry And Ultrafast Dynamics In Ligand Field Excited States Of Inorganic Chromophores
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Book Synopsis Understanding the Interplay Between Geometry and Ultrafast Dynamics in Ligand Field Excited States of Inorganic Chromophores by : Eileen Dixon Foszcz
Download or read book Understanding the Interplay Between Geometry and Ultrafast Dynamics in Ligand Field Excited States of Inorganic Chromophores written by Eileen Dixon Foszcz and published by . This book was released on 2015 with total page 291 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Ligand-field Symmetry Effects in Fe(II) Polypyridyl Compounds Probed by Transient X-ray Absorption Spectroscopy by :
Download or read book Ligand-field Symmetry Effects in Fe(II) Polypyridyl Compounds Probed by Transient X-ray Absorption Spectroscopy written by and published by . This book was released on 2012 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt: Ultrafast excited-state evolution in polypyridyl FeII complexes are of fundamental interest for understanding the origins of the sub-ps spin-state changes that occur upon photoexcitation of this class of compounds as well as for the potential impact such ultrafast dynamics have on incorporation of these compounds in solar energy conversion schemes or switchable optical storage technologies. We have demonstrated that ground-state and, more importantly, ultrafast time-resolved x-ray absorption methods can offer unique insights into the interplay between electronic and geometric structure that underpin the photo-induced dynamics of this class of compounds. The present contribution examines in greater detail how the symmetry of the ligand field surrounding the metal ion can be probed using these x-ray techniques. In particular, we show that steady-state K-edge spectroscopy of the nearest-neighbour nitrogen atoms reveals the characteristic chemical environment of the respective ligands and suggests an interesting target for future charge-transfer femtosecond and attosecond spectroscopy in the x-ray water window.
Book Synopsis Franck-condon State Evolution in Metal-to-ligand Charge Transfer Chromophores by : Niels Harley Damrauer
Download or read book Franck-condon State Evolution in Metal-to-ligand Charge Transfer Chromophores written by Niels Harley Damrauer and published by . This book was released on 2000 with total page 592 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Ultrafast Dynamics Driven by Intense Light Pulses by : Markus Kitzler
Download or read book Ultrafast Dynamics Driven by Intense Light Pulses written by Markus Kitzler and published by Springer. This book was released on 2015-07-24 with total page 385 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book documents the recent vivid developments in the research field of ultrashort intense light pulses for probing and controlling ultrafast dynamics. The recent fascinating results in studying and controlling ultrafast dynamics in ever more complicated systems such as (bio-)molecules and structures of meso- to macroscopic sizes on ever shorter time-scales are presented. The book is written by some of the most eminent experimental and theoretical experts in the field. It covers the new groundbreaking research directions that were opened by the availability of new light sources such as fully controlled intense laser fields with durations down to a single oscillation cycle, short-wavelength laser-driven attosecond pulses and intense X-ray pulses from the upcoming free electron lasers. These light sources allowed the investigation of dynamics in atoms, molecules, clusters, on surfaces and very recently also in nanostructures and solids in new regimes of parameters which, in turn, led to the identification of completely new dynamics and methods for controlling it. Example topics covered by this book include the study of ultrafast processes in large molecules using attosecond pulses, control of ultrafast electron dynamics in solids with shaped femtosecond laser pulses, light-driven ultrafast plasmonic processes on surfaces and in nanostructures as well as research on atomic and molecular systems under intense X-ray radiation. This book is equally helpful for people who would like to step into this field (e.g. young researchers), for whom it provides a broad introduction, as well as for already experienced researchers who may enjoy the exhaustive discussion that covers the research on essentially all currently studied objects and with all available ultrafast pulse sources.
Book Synopsis Dynamics of Ultrafast Processes in Excited States of Organic and Inorganic Compounds by : Julien Eng
Download or read book Dynamics of Ultrafast Processes in Excited States of Organic and Inorganic Compounds written by Julien Eng and published by . This book was released on 2015 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt: This thesis can be divided in two parts.In the first one, we have studied the photoisomerization process in several systems. An electronic structure analysis mixed with a preliminary semi-classical dynamics investigation has been applied to a minimal model of the retinal chromophore in order to select the most important degrees of freedom involved in the process. The goal of this is to build diabatic potential energy surfaces in order to conduct quantum dynamics simulations. A semi-classical approach has also been applied to a molecular motor model to study the origin of the unidirectionality of its rotary motion. Finally, an electronic structure of a rhenium complex with a retinal-like ligand has been performed to study the effect of the coordination to a metallic atom on the spectroscopy of the retinal ligand. In the second part, we have investigated the intersystem crossings in a rhenium complex. In order to bring an explanation to an experimentally observed conterintuitive behavior of this complex, we have developed a model Hamiltonian that includes both interstate vibronic coupling and spin-orbit coupling. This Hamiltonian has been tested on the said complex and, in complement to an electronic structure study, allowed us to formulate a decay mechanism different from the one proposed based on experiments.
Book Synopsis Ultrafast Dynamics and Two-photon Absorption Properties of Chromophores at Interfaces by : Semere G. Bairu
Download or read book Ultrafast Dynamics and Two-photon Absorption Properties of Chromophores at Interfaces written by Semere G. Bairu and published by . This book was released on 2013 with total page 216 pages. Available in PDF, EPUB and Kindle. Book excerpt: Materials with large two photon absorption cross sections found applications in several areas such as sensor protection, 3D micro/nano fabrication, photodynamic therapy, optical data storage, multi-photon sensing, multi-photon microscopy and imaging. Several successful research strategies were developed in literature to achieve 2PA materials with enhanced cross sections. However, the obtained cross sections are far from adequate and there is a need to develop new strategies. In a parallel development, numerous research efforts were focused on studying the dynamics of interfacial charge transfer across chromophore semiconductor interfaces, especially in the context of dye sensitized solar cells. While investigating the fundamentals of ICT, it was found that these interfaces provide greater dipolar coupling and can create surface electric fields. Thus, the hypothesis of the present thesis is to use the local electric fields and interfacial interactions to enhance the 2PA cross sections of attached chromophores. This strategy of chromophores stationed at interfaces can lead to synergistic 2PA enhancement. To prove the hypothesis and design better 2PA materials, the following research work was undertaken. Firstly, ICT dynamics on three anthracene derivatives sensitized TiO2 nanoparticles was studied to understand the influence of anchoring groups and corroborate the presence of local electric fields. Secondly, investigations were continued to probe the dynamics of electron injection and transient Stark effects in a donor acceptor chromophore sensitized TiO2 nanoparticles. Thirdly, new chromophores are synthesized that can possess strong interfacial electronic coupling with the semiconductor and create local electric fields. The 2PA cross section measurements of these chromophore sensitized semiconductor nanoparticles have shown unprecedented 2PA enhancements as high as 20-fold when the chromophores are attached to the semiconductor nanoparticles. The mechanism behind the enhancement was probed with ultrafast luminescence and absorption and the results confirmed the presence of a charge transfer state. Finally, the interfacial electric field generated at the interface of charged micelle and water was used to enhance the 2PA cross sections of chromophore that was solubilized in that region. The results presented in the thesis have confirmed that local electric fields exist at the interfaces and they can be successfully utilized to design efficient 2PA materials.
Book Synopsis Investigating Ultrafast Photoexcited Dynamics of Organic Chromophores by : Pratip Chakraborty
Download or read book Investigating Ultrafast Photoexcited Dynamics of Organic Chromophores written by Pratip Chakraborty and published by . This book was released on 2020 with total page 254 pages. Available in PDF, EPUB and Kindle. Book excerpt: Light or photons can excite electrons in a molecule, leading to creation of electronically excited states. Such processes are ubiquitous in nature, such as, vision, photo-protection of DNA/RNA nucleobases, light harvesting, energy and charger transfer etc. This photoexcitation induces nuclear motion on the excited states, leading the excess energy to dissipate either non-radiatively via internal conversion back down to the ground state, isomerization, and dissociation, or radiatively via fluorescence and phosphorescence. In this dissertation, we investigate the non-radiative processes in organic chromophores that ensue in an ultrafast manner, mediated via conical intersections (CoIn). Description of such excited state processes generally require multi-reference treatment because of quasi-degeneracy near CoIns. Hence, most insight about these processes is typically gained by constructing potential energy surface (PES) using multi-reference electronic structure methods along important reaction coordinates. Nonetheless, the aforementioned static treatment fails to provide any dynamical information, such as, excited state lifetime, state populations, branching ratio, quantum yield etc. In this dissertation, we have gone beyond the static treatment by undertaking computationally expensive non-adiabatic excited state molecular dynamics simulations employing trajectory surface hopping (TSH) methodology on PESs created on-the-fly using multi-reference electronic structure methods. This allows us to compare theoretical results to experimental observables, when possible, strengthening the explanations underlying those processes. Our goal is to examine the effect of structure, and of electronic structure methods on the excited state dynamics. We have examined the non-adiabatic excited state dynamics of cis,cis-1,3-cyclooctadiene (cc-COD), a cyclic diene, in an effort to systematically compare and contrast the dynamics of cc-COD to that of other well studied conjugated molecules. Such exploration is very significant, since the majority of the molecules involved in natural photoexcited processes, include an ethylenic double bond or alternating double bonds creating conjugation. Our calculations have revealed ultrafast sub-ps decay for cc-COD, and have illustrated that the internal conversion dynamics is facilitated by CoIns, dominated by twisting of one of the double bonds and pyramidalization of one of the carbons of that double bond, similar to trans-1,3-butadiene and unlike 1,3-cyclohexadiene (CHD). Our high-level electronic structure calculations have also explained the features in the experimental time-resolved photoelectron spectrum of cc-COD. Another molecule of biological importance, uracil, was also investigated using TSH simulations, by systematically increasing dynamical correlation. We have found that the inclusion of dynamical correlation for uracil leads to an almost barrierless PES on S2, leading to a faster decay and no population trap on this state. Uracil also contains a double bond and the simulations have revealed that the ultrafast relaxation is dominated by an ethylenic twist and pyramidalization of a carbon of that bond, increasing importance of such nuclear motion in photoexcited molecular dynamics. A comparison of the molecules studied have illustrated that the rigid molecules, such as uracil, CHD, have a very local CoIn seam space, whereas cc-COD, which is flexible having many low frequency degrees of freedom, has a non-local or extended CoIn seam space. Overall, the work performed in this dissertation, elucidates the significance of structure and conjugation, in the photoinduced coupled electron-nuclear dynamics in organic molecules.
Book Synopsis Ultrafast Molecular Dynamics Studied with Vacuum Ultraviolet Pulses by : Travis William Wright
Download or read book Ultrafast Molecular Dynamics Studied with Vacuum Ultraviolet Pulses written by Travis William Wright and published by . This book was released on 2015 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt: Studying the ultrafast dynamics of small molecules can serve as the first step in understanding the dynamics in larger chemically and biologically relevant molecules. To make direct comparisons with existing computational techniques, the photons used in pump-probe spectroscopy must make perturbative transitions between the electronic states of isolated small molecules. In this dissertation experimental investigations of ultrafast dynamics in electronic excitations of neutral ethylene and carbon dioxide are discussed. These experiments are performed using VUV/XUV femtosecond pulses as pump and probe. To make photons with sufficient energy for single photon transitions, VUV and XUV light is generated by high harmonic generation (HHG) using a high pulse energy ([approximately] 30 - 40 mJ) Ti:sapphire femtosecond laser. Sufficient flux must be generated to enable splitting of the HHG light into pump and probe arms. The system produces > 1010 photons per shot, corresponding to nearly 10 MW of peak power in the XUV. Using a high flux of high energy photons creates a unique set of challenges when designing a detector capable of performing pump-probe experiments. A velocity map imaging (VMI) detector has been designed to address these challenges, and has become a successful tool facilitating studies into molecular dynamics that were not possible before its implementation. The emphasis on using high energy, single photon transitions allowed theoretical calculations to be directly compared to experimental yields for the first time. This comparison resolved a long standing issue in the excited state lifetime of ethylene, and provided a confirmation of the branching ratio between the two nonadiabatic relaxation pathways that return ethylene back to its ground state from the [pi]*. The participation of the 3s Rydberg state has also been measured by collecting the time resolved photoelectron spectrum during the dynamics on ethylene [pi]* excited state, confirming calculations predicting the effect of the 3s. In carbon dioxide the first time resolved measurement in the lowest electronic excitation of carbon dioxide has been performed. A high kinetic energy release channel shows the signature of wavepacket dynamics within the excited state manifold. Deviation from the direct dissociation predicted for the pumped state provides experimental evidence confirming theoretical predictions of nonadiabatic transitions within the lowest lying electronically excited states.
Book Synopsis Ultrafast Dynamics of Chromophores in Isolated State, High Pressure and Liquid Environment Probed by Absorption and Resonant Emission Spectroscopy by : Ronghai Fan
Download or read book Ultrafast Dynamics of Chromophores in Isolated State, High Pressure and Liquid Environment Probed by Absorption and Resonant Emission Spectroscopy written by Ronghai Fan and published by . This book was released on 1996 with total page 364 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Iridium(III) in Optoelectronic and Photonics Applications by : Eli Zysman-Colman
Download or read book Iridium(III) in Optoelectronic and Photonics Applications written by Eli Zysman-Colman and published by John Wiley & Sons. This book was released on 2017-03-07 with total page 736 pages. Available in PDF, EPUB and Kindle. Book excerpt: The fundamental photophysical properties of iridium(III) materials make this class of materials the pre-eminent transition metal complex for use in optoelectronic applications. Iridium(III) in Optoelectronic and Photonics Applications represents the definitive account of photoactive iridium complexes and their use across a wide variety of applications. This two-volume set begins with an overview of the synthesis of these complexes and discusses their photophysical properties. The text highlights not only mononuclear complexes but also the properties of multinuclear and polymeric iridium-based materials and the assembly of iridium complexes into larger supramolecular architectures such as MOFs and soft materials. Chapters devoted to the use of these iridium-based materials in diverse optoelectronic applications follow, including: electroluminescent devices such as organic light emitting diodes (OLEDs) and light-emitting electrochemical cells (LEECs); electrochemiluminescence (ECL); bioimaging; sensing; light harvesting in the context of solar cell applications; in photoredox catalysis and as components for solar fuels. Although primarily targeting a chemistry audience, the wide applicability of these compounds transcends traditional disciplines, making this text also of use to physicists, materials scientists or biologists who have interests in these areas.
Book Synopsis Photophysics of Organometallics by : Alistair J. Lees
Download or read book Photophysics of Organometallics written by Alistair J. Lees and published by Springer. This book was released on 2012-05-04 with total page 240 pages. Available in PDF, EPUB and Kindle. Book excerpt: Arvind Kumar, Shih-Sheng Sun, and Alistair J. Lees: Photophysics and Photochemistry of Organometallic Rhenium Diimine Complexes; Conor Long: Photophysics of CO Loss from Simple Metal Carbonyl Complexes; Antonín Vlcek Jr: Ultrafast Excited-State Processes in Re(I) Carbonyl-Diimine Complexes: From Excitation to Photochemistry; Kenneth Kam-Wing Lo: Exploitation of Luminescent Organometallic Rhenium(I) and Iridium(III) Complexes in Biological Studies; Maria L. Muro , Aaron A. Rachford , Xianghuai Wang, and Felix N. Castellano: Platinum II Acetylide Photophysics; Andreas F. Rausch, Herbert H. H. Homeier, and Hartmut Yersin: Organometallic Pt(II) and Ir(III) Triplet Emitters for OLED Applications and the Role of Spin–Orbit Coupling: A Study Based on High-Resolution Optical Spectroscopy.
Book Synopsis Beyond Born-Oppenheimer by : Michael Baer
Download or read book Beyond Born-Oppenheimer written by Michael Baer and published by John Wiley & Sons. This book was released on 2006-03-31 with total page 254 pages. Available in PDF, EPUB and Kindle. Book excerpt: INTRODUCING A POWERFUL APPROACH TO DEVELOPING RELIABLE QUANTUM MECHANICAL TREATMENTS OF A LARGE VARIETY OF PROCESSES IN MOLECULAR SYSTEMS. The Born-Oppenheimer approximation has been fundamental to calculation in molecular spectroscopy and molecular dynamics since the early days of quantum mechanics. This is despite well-established fact that it is often not valid due to conical intersections that give rise to strong nonadiabatic effects caused by singular nonadiabatic coupling terms (NACTs). In Beyond Born-Oppenheimer, Michael Baer, a leading authority on molecular scattering theory and electronic nonadiabatic processes, addresses this deficiency and introduces a rigorous approach--diabatization--for eliminating troublesome NACTs and deriving well-converged equations to treat the interactions within and between molecules. Concentrating on both the practical and theoretical aspects of electronic nonadiabatic transitions in molecules, Professor Baer uses a simple mathematical language to rigorously eliminate the singular NACTs and enable reliable calculations of spectroscopic and dynamical cross sections. He presents models of varying complexity to illustrate the validity of the theory and explores the significance of the study of NACTs and the relationship between molecular physics and other fields in physics, particularly electrodynamics. The first book of its king Beyond Born-Oppenheimer: * Presents a detailed mathematical framework to treat electronic NACTs and their conical intersections * Describes the Born-Oppenheimer treatment, including the concepts of adiabatic and diabatic frameworks * Introduces a field-theoretical approach to calculating NACTs, which offers an alternative to time-consuming ab initio procedures * Discusses various approximations for treating a large system of diabatic Schrödinger equations * Presents numerous exercises with solutions to further clarify the material being discussed Beyond Born-Oppenheimer is required reading for physicists, physical chemists, and all researchers involved in the quantum mechanical study of molecular systems.
Book Synopsis Molecular Spectroscopy—Experiment and Theory by : Andrzej Koleżyński
Download or read book Molecular Spectroscopy—Experiment and Theory written by Andrzej Koleżyński and published by Springer. This book was released on 2018-10-10 with total page 529 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book reviews various aspects of molecular spectroscopy and its application in materials science, chemistry, physics, medicine, the arts and the earth sciences. Written by an international group of recognized experts, it examines how complementary applications of diverse spectroscopic methods can be used to study the structure and properties of different materials. The chapters cover the whole spectrum of topics related to theoretical and computational methods, as well as the practical application of spectroscopic techniques to study the structure and dynamics of molecular systems, solid-state crystalline and amorphous materials, surfaces and interfaces, and biological systems. As such, the book offers an invaluable resource for all researchers and postgraduate students interested in the latest developments in the theory, experimentation, measurement and application of various advanced spectroscopic methods for the study of materials.
Author :Royal Society (Great Britain) Publisher :Oxford [England] ; New York : Oxford University Press ISBN 13 :9780198557814 Total Pages :194 pages Book Rating :4.5/5 (578 download)
Book Synopsis Time-resolved Macromolecular Crystallography by : Royal Society (Great Britain)
Download or read book Time-resolved Macromolecular Crystallography written by Royal Society (Great Britain) and published by Oxford [England] ; New York : Oxford University Press. This book was released on 1992 with total page 194 pages. Available in PDF, EPUB and Kindle. Book excerpt: The papers presented in this volume report the striking progress X-ray diffraction has facilitated in the study of structural molecular biology. Coupled with the revival of the Laue method, the advent of high-intensity synchrotron radiation sources has made possible the rapid collection of X-ray crystallography data, thereby allowing protein and virus crystallography to progress from studies of equilibrium structures to time-resolved studies of structures at reaction stages. The book also details the many recent technological developments in physics, chemistry and biochemistry that have been critical for the full exploitation of the synchrotron Laue method in the study of dynamic events in crystals. Necessary future developments are discussed.
Book Synopsis Conical Intersections: Electronic Structure, Dynamics & Spectroscopy by : Wolfgang Domcke
Download or read book Conical Intersections: Electronic Structure, Dynamics & Spectroscopy written by Wolfgang Domcke and published by World Scientific. This book was released on 2004-07-14 with total page 857 pages. Available in PDF, EPUB and Kindle. Book excerpt: It is widely recognized nowadays that conical intersections of molecular potential-energy surfaces play a key mechanistic role in the spectroscopy of polyatomic molecules, photochemistry and chemical kinetics. This invaluable book presents a systematic exposition of the current state of knowledge about conical intersections, which has been elaborated in research papers scattered throughout the chemical physics literature.Section I of the book provides a comprehensive analysis of the electronic-structure aspects of conical intersections. Section II shows the importance of conical intersections in chemical reaction dynamics and gives an overview of the computational techniques employed to describe the dynamics at conical intersections. Finally, Section III deals with the role of conical intersections in the fields of molecular spectroscopy and laser control of chemical reaction dynamics.This book has been selected for coverage in:• CC / Physical, Chemical & Earth Sciences• Chemistry Citation Index(tm)• Index to Scientific Book Contents® (ISBC)
Book Synopsis Electropolymerization by : Ewa Schab-Balcerzak
Download or read book Electropolymerization written by Ewa Schab-Balcerzak and published by BoD – Books on Demand. This book was released on 2011-12-22 with total page 230 pages. Available in PDF, EPUB and Kindle. Book excerpt: In recent years, great focus has been placed upon polymer thin films. These polymer thin films are important in many technological applications, ranging from coatings and adhesives to organic electronic devices, including sensors and detectors. Electrochemical polymerization is preferable, especially if the polymeric product is intended for use as polymer thin films, because electrogeneration allows fine control over the film thickness, an important parameter for fabrication of devices. Moreover, it was demonstrated that it is possible to modify the material properties by parameter control of the electrodeposition process. Electrochemistry is an excellent tool, not only for synthesis, but also for characterization and application of various types of materials. This book provides a timely overview of a current state of knowledge regarding the use of electropolymerization for new materials preparation, including conducting polymers and various possibilities of applications.
Book Synopsis Photochemistry and Photophysics of Coordination Compounds by : Hartmut Yersin
Download or read book Photochemistry and Photophysics of Coordination Compounds written by Hartmut Yersin and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 334 pages. Available in PDF, EPUB and Kindle. Book excerpt: Proceedings of the Seventh International Symposium on the Photochemistry and Photophysics of Coordination Compounds Elmau/FRG, March 29-April 2, 1987
