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Dynamics And Spectra In Condensed Phases
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Book Synopsis Dynamics and Spectra in Condensed Phases by : Younjoon Jung
Download or read book Dynamics and Spectra in Condensed Phases written by Younjoon Jung and published by . This book was released on 2002 with total page 260 pages. Available in PDF, EPUB and Kindle. Book excerpt: In this thesis, several problems regarding dynamics and spectra in condensed phases are theoretically analyzed via analytical models. The thesis consists of four main topics. First, a theoretical description of single molecule spectroscopy is presented in order to study time-dependent fluctuations of single molecule spectra in a dynamic environment. In particular, the photon counting statistics is investigated for a single molecule undergoing a generic type of spectral diffusion process. An exact analytical solution is found for this case, and various physical limits are analyzed. Second, motivated by recent experimental observations of anomalous spectral fluctuations in quantum dot systems, both the lineshape phenomenon and the photon counting statistics are explored when spectral fluctuations are characterized by power-law statistics, for which there is no finite timescale. Unique features of the power-law statistics are demonstrated in spectral properties of those systems. Third, a spectral analysis method is developed for the non-adiabatic electron transfer reactions, which allows a unified treatment of diverse kinetic regimes in the electron transfer process. The method is applied to electron transfer reactions in mixed-valence systems in order to explore the possibility of electronic coherence. Finally, effects of the nonequilibrium bath relaxation on the excitation energy transfer process are investigated by generalizing the Forster-Dexter theory of excitation energy transfer to the case of the nonstationary bath relaxation.
Book Synopsis Spectroscopy of Condensed Media by : C.H. Wang
Download or read book Spectroscopy of Condensed Media written by C.H. Wang and published by Elsevier. This book was released on 2012-12-02 with total page 371 pages. Available in PDF, EPUB and Kindle. Book excerpt: Spectroscopy of Condensed Media: Dynamics of Molecular Interactions discusses the use of molecular spectroscopy (including nuclear magnetic resonance [NMR] and nonlinear optical spectroscopy) in dynamic processes in condensed molecular systems. The book reviews relationship between transition probability and the time-correlation function of an isotropic electric dipole system, linear-response theory, and light scattering resulting from the translational motion of molecules in fluids. The text describes molecular rotation, theories of angular momentum, nuclear magnetic resonance, and spontaneous and coherent Raman effects. Closely related with the Raman and Brillouin scattering are vibrational dephasing, relaxation processes, and dynamics of phase transition solids. The book highlights the advantages of using NMR and also explains the basic concepts, such as local field, spin temperature, and effective Hamiltonians, that are employed in interpreting NMR experiments. The investigator can use nonlinear optical spectroscopy to study condensed matter. The text also cites two methods in which the investigator can control the time-dependent average Hamiltonian by (1) manipulating the intensity, timing, phase of the pulses, or (2) by sample spinning. The book is intended for advanced graduate students in physical chemistry that will equally benefit both investigators and scientists involved in physics research.
Book Synopsis Chemical Dynamics in Condensed Phases by : Abraham Nitzan
Download or read book Chemical Dynamics in Condensed Phases written by Abraham Nitzan and published by Oxford University Press. This book was released on 2024-07-16 with total page 752 pages. Available in PDF, EPUB and Kindle. Book excerpt: This second edition of Chemical Dynamics in Condensed Phases provides a substantial modification and expansion of the first edition published in 2006. Nitzan offers a uniform approach to diverse problems encountered in the study of dynamical processes in condensed phase molecular systems. The textbook focuses on three themes: contextual background material, in-depth introduction of methodologies, and analysis of several key applications. These applications are among the most fundamental processes that underlie physical, chemical, and biological phenomena in complex systems. The comprehensive, advanced, and self-contained text provides the theoretical foundations for the processes affecting molecular dynamics in condensed phases that are encountered in the chemistry laboratory as well as in biology and material science research. The mathematical tools and the physical concepts necessary to develop the chemical description are provided first, followed by a detailed discussion of the fundamental chemical processes that underlie the chemical dynamics, including quantum and classical aspects of molecular motion and the interaction of molecules with the radiation field and the surrounding thermal environment. The last part of the book discusses several key processes: accumulation and relaxation of molecular energy, chemical reaction dynamics and the interplay of these dynamics with the dynamics and relaxation of the surrounding solvent, electron transfer reactions, electrode processes and molecular conduction junctions as well as molecular response to optical stimuli in solution and at dielectric interfaces. Attention is given to combining the mathematical analysis with qualitative physical understanding of the different dynamical phenomena. New to this edition is a new chapter 19 on the interaction of molecules with light at dielectric interfaces, motivated by the surge of interest in molecular plasmonics and molecular cavity electrodynamics, as well as a section relevant to this issue added to Chapter 10. Chapters on light-matter interaction and spectroscopy have been expanded to include subjects relevant to the foundation and practice of interfacial spectroscopy. Sections have also been added to include discussion of noise and fluctuations observed in single molecule spectroscopy and in molecular junction transport.
Book Synopsis Spectroscopy and Dynamics of Haloforms in the Gas and Condensed Phases by : Sai G. Ramesh
Download or read book Spectroscopy and Dynamics of Haloforms in the Gas and Condensed Phases written by Sai G. Ramesh and published by . This book was released on 2006 with total page 218 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Reaction Dynamics in Clusters and Condensed Phases by : Joshua Jortner
Download or read book Reaction Dynamics in Clusters and Condensed Phases written by Joshua Jortner and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 562 pages. Available in PDF, EPUB and Kindle. Book excerpt: The Twenty Sixth Jerusalem Symposium reflected the high standards of these distinguished scientific meetings, which convene once a year at the Israel Academy of Sciences and Humanities in Jerusalem to discuss a specific topic in the broad area of quantum chemistry and biochemistry. The topic at this year's Jerusalem Symposium was reaction dynamics in clusters and condensed phases, which constitutes a truly interdisciplinary subject of central interest in the areas of chemical dynamics, kinetics, photochemistry and condensed matter chemical physics. The main theme of the Symposium was built around the exploration of the interrelationship between the dynamics in large finite clusters and in infinite bulk systems. The main issues addressed microscopic and macroscopic sol vation phenomena, cluster and bulk spectroscopy, photodissociation and vibrational predissociation, cage effects, interphase dynamics, reaction dynamics and energy transfer in clusters, dense fluids, liquids, solids and biophysical systems. The interdisciplinary nature of this research area was deliberated by intensive and extensive interactions between modern theory and advanced experimental methods. This volume provides a record of the invited lectures at the Symposium.
Book Synopsis Condensed Phase Anisotropic Librational Dynamics by : Hans Pascal Deuel
Download or read book Condensed Phase Anisotropic Librational Dynamics written by Hans Pascal Deuel and published by . This book was released on 1995 with total page 366 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Condensed Phase Dynamics Elucidated by Linear and Nonlinear Vibrational Spectroscopy by : Ryan Bradford Williams
Download or read book Condensed Phase Dynamics Elucidated by Linear and Nonlinear Vibrational Spectroscopy written by Ryan Bradford Williams and published by . This book was released on 2001 with total page 374 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Classical And Quantum Dynamics In Condensed Phase Simulations: Proceedings Of The International School Of Physics by : Bruce J Berne
Download or read book Classical And Quantum Dynamics In Condensed Phase Simulations: Proceedings Of The International School Of Physics written by Bruce J Berne and published by World Scientific. This book was released on 1998-06-17 with total page 881 pages. Available in PDF, EPUB and Kindle. Book excerpt: The school held at Villa Marigola, Lerici, Italy, in July 1997 was very much an educational experiment aimed not just at teaching a new generation of students the latest developments in computer simulation methods and theory, but also at bringing together researchers from the condensed matter computer simulation community, the biophysical chemistry community and the quantum dynamics community to confront the shared problem: the development of methods to treat the dynamics of quantum condensed phase systems.This volume collects the lectures delivered there. Due to the focus of the school, the contributions divide along natural lines into two broad groups: (1) the most sophisticated forms of the art of computer simulation, including biased phase space sampling schemes, methods which address the multiplicity of time scales in condensed phase problems, and static equilibrium methods for treating quantum systems; (2) the contributions on quantum dynamics, including methods for mixing quantum and classical dynamics in condensed phase simulations and methods capable of treating all degrees of freedom quantum-mechanically.
Book Synopsis Development of "first Principles" Methods for Modeling Vibrational Spectra in Condensed Phases by : Gregory R. Medders
Download or read book Development of "first Principles" Methods for Modeling Vibrational Spectra in Condensed Phases written by Gregory R. Medders and published by . This book was released on 2015 with total page 142 pages. Available in PDF, EPUB and Kindle. Book excerpt: Due to the sensitivity of molecular vibrational frequencies and intensities on the surrounding environment, vibrational spectroscopies in principle enable the study of solvation structure and dynamics. Connecting the observed spectral features to a molecular-level picture is, however, often non-trivial. While computer simulations of molecular dynamics represent a potentially powerful tool for developing this molecular-level understanding, the accurate simulation of vibrational spectroscopies in condensed phases poses significant challenges due to the sensitivity of the spectra on both the underlying molecular interactions and the difficulty of obtaining a (statistically meaningful) treatment of the quantum dynamics. In this work, we begin by assessing the ability of different molecular models to reproduce thousands of reference two- and three-body interaction energies calculated at the current "gold standard" level of electronic structure theory, CCSD(T). As described in Chapter 2, these results led us to develop a potential energy surface, named MB-pol, that was fitted exclusively to large datasets of CCSD(T) many-body interaction energies. Crucially, MB-pol was designed to be computationally tractable for condensed phase simulations without sacrificing accuracy. MB-pol reproduces experimental measurements of small cluster properties, as well as thermodynamic and dynamical properties of bulk water at ambient conditions, without containing any empirically derived parameters (Chapter 3). However, unlike the electronic structure calculations to which it is fitted, the MB- pol PES contains no explicit knowledge of the electron distribution, which is required for the calculation of vibrational spectra. To this end, in Chapter 4 we demonstrate that the many-body expansions of the dipole and polarizability also converge for water. Based on this finding, in Chapter 5 we introduce many-body models for the dipole moment and polarizability of water, allowing us to rigorously model IR and Raman spectra from "first principles," through the respective (approximate) quantum time correlation functions. In Chapter 6, we disentangle the contributions of the potential energy and dipole moment surfaces to the IR activity of liquid water. Finally, we conclude in Chapter 7 by reflecting on possible future applications, including the application of the MB-MD approach to the calculation of nonlinear vibrational spectra.
Book Synopsis The Semiclassical Way to Dynamics and Spectroscopy by : Eric J. Heller
Download or read book The Semiclassical Way to Dynamics and Spectroscopy written by Eric J. Heller and published by Princeton University Press. This book was released on 2018-06-05 with total page 472 pages. Available in PDF, EPUB and Kindle. Book excerpt: A graduate-level text that examines the semiclassical approach to quantum mechanics Physical systems have been traditionally described in terms of either classical or quantum mechanics. But in recent years, semiclassical methods have developed rapidly, providing deep physical insight and computational tools for quantum dynamics and spectroscopy. In this book, Eric Heller introduces and develops this subject, demonstrating its power with many examples. In the first half of the book, Heller covers relevant aspects of classical mechanics, building from them the semiclassical way through the semiclassical limit of the Feynman path integral. The second half of the book applies this approach to various kinds of spectroscopy, such as molecular spectroscopy and electron imaging and quantum dynamical systems with an emphasis on tunneling. Adopting a distinctly time-dependent viewpoint, Heller argues for semiclassical theories from experimental and theoretical vantage points valuable to research in physics and chemistry. Featuring more than two hundred figures, the book provides a geometric, phase-space, and coordinate-space pathway to greater understanding. Filled with practical examples and applications, The Semiclassical Way to Dynamics and Spectroscopy is a comprehensive presentation of the tools necessary to successfully delve into this unique area of quantum mechanics. A comprehensive approach for using classical mechanics to do quantum mechanics More than two hundred figures to assist intuition Emphasis on semiclassical Green function and wave packet perspective, as well as tunneling and spectroscopy Chapters include quantum mechanics of classically chaotic systems, quantum scarring, and other modern dynamical topics
Book Synopsis The Spectra and Dynamics of Diatomic Molecules by : Helene Lefebvre-Brion
Download or read book The Spectra and Dynamics of Diatomic Molecules written by Helene Lefebvre-Brion and published by Academic Press. This book was released on 2004-04-02 with total page 797 pages. Available in PDF, EPUB and Kindle. Book excerpt: And concluding with some examples of polyatomic molecule dynamics. P Students will discover that there is a fascinating world of cause-and-effect localized dynamics concealed beyond the reduction of spectra to archival molecular constants and the exact ab initio computation of molecular properties.-
Book Synopsis Dynamical Spectroscopy of Prototypes in Condensed Phase Chemistry by :
Download or read book Dynamical Spectroscopy of Prototypes in Condensed Phase Chemistry written by and published by . This book was released on 2001 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt: Significant accomplishments were made under the program of dynamical spectroscopy, aimed at elucidating details of chemical dynamics in condensed media. In fact, there now is a well-defined field of multi-dimensional spectroscopy, entirely aimed at the essence of what we had proposed. In the same natural vain of evolution, we developed the rather powerful technique of Time and Frequency Resolved Coherent Anti Stokes Raman Scattering (TFRCARS), as a tool that goes beyond the interrogation of interactions and molecular dynamics in condensed media. This four-wave mixing scheme, with transform limited detection of evolving coherences, can be regarded as a complete experiment in the creation, manipulation, and interrogation of quantum coherences. As such, it foreshadows useful quantum control, be it for chemical or computational purposes. A significant part of our present effort is aimed at devising and implementing control with shaped pulses to demonstrate computational algorithms in the laboratory. The original inspiration for developing TFRCARS was our aim to manipulate molecular wavepackets in regions where direct pumping could not be achieved, due to the inaccessible Franck-Condon factors. The target of those studies was the detailed dissection of non-adiabatic dynamics in the condensed phase prototype of solvated molecular iodine. While significant progress has been made toward this end, both direct experimentation and theoretical understanding of this process remain somewhat illusive. Highlights of advances made in theory and experiment are given based on some 20 published works that have appeared during this funding period, as a result of partial or total support by the grant.
Book Synopsis Predicting Vibrational Spectra of Condensed Phase Systems by : Martin Brehm
Download or read book Predicting Vibrational Spectra of Condensed Phase Systems written by Martin Brehm and published by . This book was released on 2023* with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt: Vibrational spectroscopy; analytical chemistry; condensed phase; molecular dynamics; computer simulations; infrared spectroscopy; Raman spectroscopy.
Book Synopsis Vibrational Dynamics Of Molecules by : Joel M Bowman
Download or read book Vibrational Dynamics Of Molecules written by Joel M Bowman and published by World Scientific. This book was released on 2022-06-14 with total page 603 pages. Available in PDF, EPUB and Kindle. Book excerpt: Vibrational Dynamics of Molecules represents the definitive concise text on the cutting-edge field of vibrational molecular chemistry. The chapter contributors are a Who's Who of world leaders in the field. The editor, Joel Bowman, is widely considered as one of the founding fathers of theoretical reaction dynamics. The included topics span the field, from fundamental theory such as collocation methods and vibrational CI methods, to interesting applications such as astrochemistry, supramolecular systems and virtual computational spectroscopy. This is a useful reference for theoretical chemists, spectroscopists, physicists, undergraduate and graduate students, lecturers and software developers.
Book Synopsis Computational Spectroscopy and Molecular Dynamics Studies of Condensed-phase Radicals Using Density Functional Theory by : Bhaskar Rana
Download or read book Computational Spectroscopy and Molecular Dynamics Studies of Condensed-phase Radicals Using Density Functional Theory written by Bhaskar Rana and published by . This book was released on 2022 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt: In the following work, we discuss the development and application of efficient techniques either aimed at extending the applicability of the currently available methods in the liquid phases to larger system sizes, or at eliminating the artifacts with the existing techniques for several open-shell systems encountered in condensed phases. First, we have investigated the local solvation structure of aqueous hydroxyl radical and absorption spectrum by employing both the mixed quantum mechanics\slash molecular mechanics (QM/MM) framework and periodic density functional theory (DFT) framework. Theoretically, the presence of a hemibond (a two-center, three-electron bond) in this system has been debated for a long time. This structural motif has been explained as either an artifact arising from the self-interaction error (SIE) in DFT or an artifact because of the finite-size effects of the simulation cell but shown to play an important role in the absorption spectrum based on some theoretical studies on smaller representative clusters. Our investigations based on simulations with various DFT simulations suggest that a pseudo-hemibonded motif still persists in this system. We have also demonstrated that the population of hemibonds is extremely sensitive to the amount of exact Hartree-Fock (HF) exchange employed in the simulation. However, we have concluded that these hemibonded motifs play an outsized role in the absorption spectrum, even when present as a rare configuration, due to an intense charge-transfer transition in the hemibonded structures. To eliminate the artifacts arising from this SIE, we have then implemented the density-corrected DFT (DC-DFT) formalism along its analytical gradient, which has been proven to be powerful for the systems with larger density-driven errors. Afterward, we have applied this technique for studying the electronic structure descriptions of the hole defects in Al-doped silica and electron-polarons in anatase titanium oxide where most of the standard DFT functionals fail. Using DC-DFT with some cluster models, we have been successful in describing the proper localized nature of the hole in Al-doped as well as the proper structural distortion around the defect centers. This method has also removed a lot of density-driven error in the case of anatase. Next, we have applied this technique to study the stability ordering of different polymorphs of several organic crystals where standard DFT functionals perform poorly, but the ordering gets improved with the density-corrected versions. Furthermore, we have also done some method development with the QM/MM-Ewald framework by using CM5 charges (charge-model 5) in an effort to push the existing framework in simulating systems with larger QM sizes and longer timescales.
Download or read book Gas-Phase Molecular Dynamics written by and published by . This book was released on 2012 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt: The main goal of this program is the development and application of computational methods for studying chemical reaction dynamics and molecular spectroscopy in the gas phase. We are interested in developing rigorous quantum dynamics algorithms for small polyatomic systems and in implementing approximate approaches for complex ones. Particular focus is on the dynamics and kinetics of chemical reactions and on the rovibrational spectra of species involved in combustion processes. This research also explores the potential energy surfaces of these systems of interest using state-of-the-art quantum chemistry methods, and extends them to understand some important properties of materials in condensed phases and interstellar medium as well as in combustion environments.
Book Synopsis Computational Spectroscopy of Molecular Dynamics Phenomena in Condensed Phase : [kumulative Dissertation] by : Svetlana Pylaeva
Download or read book Computational Spectroscopy of Molecular Dynamics Phenomena in Condensed Phase : [kumulative Dissertation] written by Svetlana Pylaeva and published by . This book was released on 2019* with total page pages. Available in PDF, EPUB and Kindle. Book excerpt: Spectroscopy; AIMD; Hydrogen bond; IDP.
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