Predicting Vibrational Spectra of Condensed Phase Systems PDF Download
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Author: Martin Brehm
Publisher:
ISBN:
Category :
Languages : en
Pages : 0
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Book Description
Vibrational spectroscopy; analytical chemistry; condensed phase; molecular dynamics; computer simulations; infrared spectroscopy; Raman spectroscopy.
Author: Martin Brehm
Publisher:
ISBN:
Category :
Languages : en
Pages : 0
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Book Description
Vibrational spectroscopy; analytical chemistry; condensed phase; molecular dynamics; computer simulations; infrared spectroscopy; Raman spectroscopy.
Author: Gregory R. Medders
Publisher:
ISBN: 9781321852813
Category :
Languages : en
Pages : 142
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Book Description
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.
Author: Ryan Bradford Williams
Publisher:
ISBN:
Category :
Languages : en
Pages : 374
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Book Description
Author: S.D. Schwartz
Publisher: Springer Science & Business Media
ISBN: 9781402004100
Category : Science
Languages : en
Pages : 324
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Book Description
This book is meant to provide a window on the rapidly growing body of theoretical studies of condensed phase chemistry. A brief perusal of physical chemistry journals in the early to mid 1980’s will find a large number of theor- ical papers devoted to 3-body gas phase chemical reaction dynamics. The recent history of theoretical chemistry has seen an explosion of progress in the devel- ment of methods to study similar properties of systems with Avogadro’s number of particles. While the physical properties of condensed phase systems have long been principle targets of statistical mechanics, microscopic dynamic theories that start from detailed interaction potentials and build to first principles predictions of properties are now maturing at an extraordinary rate. The techniques in use range from classical studies of new Generalized Langevin Equations, semicl- sical studies for non-adiabatic chemical reactions in condensed phase, mixed quantum classical studies of biological systems, to fully quantum studies of m- els of condensed phase environments. These techniques have become sufficiently sophisticated, that theoretical prediction of behavior in actual condensed phase environments is now possible. and in some cases, theory is driving development in experiment. The authors and chapters in this book have been chosen to represent a wide variety in the current approaches to the theoretical chemistry of condensed phase systems. I have attempted a number of groupings of the chapters, but the - versity of the work always seems to frustrate entirely consistent grouping.
Author: Joel M Bowman
Publisher: World Scientific
ISBN: 9811237921
Category : Science
Languages : en
Pages : 603
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Book Description
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.
Author: Kristof T. Schütt
Publisher: Springer Nature
ISBN: 3030402452
Category : Science
Languages : en
Pages : 473
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Book Description
Designing molecules and materials with desired properties is an important prerequisite for advancing technology in our modern societies. This requires both the ability to calculate accurate microscopic properties, such as energies, forces and electrostatic multipoles of specific configurations, as well as efficient sampling of potential energy surfaces to obtain corresponding macroscopic properties. Tools that can provide this are accurate first-principles calculations rooted in quantum mechanics, and statistical mechanics, respectively. Unfortunately, they come at a high computational cost that prohibits calculations for large systems and long time-scales, thus presenting a severe bottleneck both for searching the vast chemical compound space and the stupendously many dynamical configurations that a molecule can assume. To overcome this challenge, recently there have been increased efforts to accelerate quantum simulations with machine learning (ML). This emerging interdisciplinary community encompasses chemists, material scientists, physicists, mathematicians and computer scientists, joining forces to contribute to the exciting hot topic of progressing machine learning and AI for molecules and materials. The book that has emerged from a series of workshops provides a snapshot of this rapidly developing field. It contains tutorial material explaining the relevant foundations needed in chemistry, physics as well as machine learning to give an easy starting point for interested readers. In addition, a number of research papers defining the current state-of-the-art are included. The book has five parts (Fundamentals, Incorporating Prior Knowledge, Deep Learning of Atomistic Representations, Atomistic Simulations and Discovery and Design), each prefaced by editorial commentary that puts the respective parts into a broader scientific context.
Author: Britta Ann Johnson
Publisher:
ISBN:
Category :
Languages : en
Pages : 258
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Book Description
This thesis explores techniques and theories that have been developed to explain the vibrational spectrum of two seemingly unrelated systems: the methoxy radical isotopologues and the benzene/air interface. The normal mode approach is the standard approximation that is used to calculate vibrational spectra across all fields of chemistry. For many systems, this approximation works well. However, for a variety of more complex systems, the normal mode approximation fails to accurately describe the experimental spectra. Some notable examples of failures include molecules that undergo electron or energy transfer reactions such as those in organic photovoltaic devices, heavily conjugated systems with strong intermolecular bonding like water clusters, or molecules that contain nearly degenerate coupled states. In particular, the methoxy radical, with its doubly degenerate ground state and conical intersection, experiences significant vibronic coupling between electronic states. Because of these features, this simple molecule serves as an excellent choice for developing theories that can later be applied to larger molecular systems used in combustion and energy harvesting. The benzene/air interface experiences strong mixing between the standard normal modes, most likely a result of the symmetry breaking that occurs at the surface due to abnormally strong contributions from benzene-dimer configurations. By developing models that do not rely heavily on the symmetry of the individual components of condensed phase systems, more accurate theories can be developed to explain situations in which molecular symmetry is broken. This work will focus on the development of alternative "zero-order" Hamiltonians used to interpret the vibronic spectra for methoxy and the preliminary results in expanding our local mode Hamiltonian into the condensed phase by reproducing the SFG spectrum of the benzene/air interface.
Author: Friedrich Siebert
Publisher: John Wiley & Sons
ISBN: 3527621350
Category : Science
Languages : en
Pages : 320
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Book Description
The authors describe basic theoretical concepts of vibrational spectroscopy, address instrumental aspects and experimental procedures, and discuss experimental and theoretical methods for interpreting vibrational spectra. It is shown how vibrational spectroscopy provides information on general aspects of proteins, such as structure, dynamics, and protein folding. In addition, the authors use selected examples to demonstrate the application of Raman and IR spectroscopy to specific biological systems, such as metalloproteins, and photoreceptors. Throughout, references to extensive mathematical and physical aspects, involved biochemical features, and aspects of molecular biology are set in boxes for easier reading. Ideal for undergraduate as well as graduate students of biology, biochemistry, chemistry, and physics looking for a compact introduction to this field.
Author: Pratim Kumar Chattaraj
Publisher: John Wiley & Sons
ISBN: 1394217625
Category : Science
Languages : en
Pages : 613
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Book Description
Discover theoretical, methodological, and applied perspectives on electron density studies and density functional theory Electron density or the single particle density is a 3D function even for a many-electron system. Electron density contains all information regarding the ground state and also about some excited states of an atom or a molecule. All the properties can be written as functionals of electron density, and the energy attains its minimum value for the true density. It has been used as the basis for a quantum chemical computational method called Density Functional Theory, or DFT, which can be used to determine various properties of molecules. DFT brings out a drastic reduction in computational cost due to its reduced dimensionality. Thus, DFT is considered to be the workhorse for modern computational chemistry, physics as well as materials science. Electron Density: Concepts, Computation and DFT Applications offers an introduction to the foundations and applications of electron density studies and analysis. Beginning with an overview of major methodological and conceptual issues in electron density, it analyzes DFT and its major successful applications. The result is a state-of-the-art reference for a vital tool in a range of experimental sciences. Readers will also find: A balance of fundamentals and applications to facilitate use by both theoretical and computational scientists Detailed discussion of topics including the Levy-Perdew-Sahni equation, the Kohn Sham Inversion problem, and more Analysis of DFT applications including the determination of structural, magnetic, and electronic properties Electron Density: Concepts, Computation and DFT Applications is ideal for academic researchers in quantum, theoretical, and computational chemistry and physics.
Author: Joshua Jortner
Publisher: Springer Science & Business Media
ISBN: 9401107866
Category : Science
Languages : en
Pages : 562
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Book Description
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.
