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Author : Brian Manville Pierce
Publisher : Unknown
Page : 818 pages
File Size : 50,7 Mb
Release : 1983
Category : Molecular structure
ISBN : UCR:31210004666135
Author : Leticia González,Roland Lindh
Publisher : John Wiley & Sons
Page : 52 pages
File Size : 52,6 Mb
Release : 2021-02-01
Category : Science
ISBN : 9781119417750
An introduction to the rapidly evolving methodology of electronic excited states For academic researchers, postdocs, graduate and undergraduate students, Quantum Chemistry and Dynamics of Excited States: Methods and Applications reports the most updated and accurate theoretical techniques to treat electronic excited states. From methods to deal with stationary calculations through time-dependent simulations of molecular systems, this book serves as a guide for beginners in the field and knowledge seekers alike. Taking into account the most recent theory developments and representative applications, it also covers the often-overlooked gap between theoretical and computational chemistry. An excellent reference for both researchers and students, Excited States provides essential knowledge on quantum chemistry, an in-depth overview of the latest developments, and theoretical techniques around the properties and nonadiabatic dynamics of chemical systems. Readers will learn: ● Essential theoretical techniques to describe the properties and dynamics of chemical systems ● Electronic Structure methods for stationary calculations ● Methods for electronic excited states from both a quantum chemical and time-dependent point of view ● A breakdown of the most recent developments in the past 30 years For those searching for a better understanding of excited states as they relate to chemistry, biochemistry, industrial chemistry, and beyond, Quantum Chemistry and Dynamics of Excited States provides a solid education in the necessary foundations and important theories of excited states in photochemistry and ultrafast phenomena.
Author : Oliver C. Mullins,Eric Y. Sheu
Publisher : Springer Science & Business Media
Page : 441 pages
File Size : 51,8 Mb
Release : 2013-11-11
Category : Science
ISBN : 9781489916150
The investigative assault upon the enigmatic asphaltenes has recently resulted in sig nificant advances in many varied disciplines. Taken individually, each discipline exposes certain facets of asphaltenes, but each, alone, can never reveal asphaltenes from all van tages. Even seemingly narrowly focused issues such as the molecular structures of asphal tenes, or the colloidal structures of asphaltenes require a confluence of many lines of investigation to yield an understanding which differs from truth by diminishing uncer tainty. An holistic treatment of the asphaltenes is a powerful approach to evolve further their understanding. For example, examination of asphaltenes at the highest resolution yields molecular structure. A slight increase in scale probes asphaltene colloidal structure. Weaving together asphaltene studies performed at different length scales results in a fabric which envelops an encompassing vision of asphaltenes. At the same time, the interfaces of these hierarchical studies provide additional constraints on imagination, more than investi gations at individual length scales alone. These considerations shaped the timing, format, and the content of our book. The editors are very appreciative of the diligence and hard work manifest in each of the contributed chapters herein. We thank the contributing authors for making this project a success. Oliver C. Mullins Eric Y. Sheu vii CONTENTS I. Asphaltenes: Types and Sources ...................................... .
Author : Frank Hagelberg
Publisher : World Scientific
Page : 968 pages
File Size : 43,8 Mb
Release : 2013-12-23
Category : Science
ISBN : 9781783264537
This volume provides a comprehensive introduction to the theory of electronic motion in molecular processes — an increasingly relevant and rapidly expanding segment of molecular quantum dynamics. Emphasis is placed on describing and interpreting transitions between electronic states in molecules as they occur typically in cases of reactive scattering between molecules, photoexcitation or nonadiabatic coupling between electronic and nuclear degrees of freedom. Electron Dynamics in Molecular Interactions aims at a synoptic presentation of some very recent theoretical efforts to solve the electronic problem in quantum molecular dynamics, contrasting them with more traditional schemes. The presented models are derived from their roots in basic quantum theory, their interrelations are discussed, and their characteristic applications to concrete chemical systems are outlined. This volume also includes an assessment of the present status of electron dynamics and a report on novel developments to meet the current challenges in the field. Further, this monograph responds to a need for a systematic comparative treatise on nonadiabatic theories of quantum molecular dynamics, which are of considerably higher complexity than the more traditional adiabatic approaches and are steadily gaining in importance. This volume addresses a broad readership ranging from physics or chemistry graduate students to specialists in the field of theoretical quantum dynamics. Contents:Preparations:Ab Initio Theory of Electronic StructureThe Adiabatic and the Diabatic RepresentationBasic Concepts of Scattering TheorySemiclassical NotionsOpen Systems: Elements of Rate TheoryMethods:Time-Independent Theory of Molecular Collisions I: Multichannel ScatteringTime-Independent Theory of Molecular Collisions II: The Electronic ProblemThe Time-Dependent Self-consistent Field TheoryEvolution of Coherent Molecular States: Electron Nuclear Dynamics TheoryThe Classical Electron AnalogHopping and SpawningSemiclassical Propagator TechniquesQuantum Hydrodynamics I: Coupled Trajectories in Bohmian MechanicsQuantum Hydrodynamics II: The Semiclassical Liouville-Von Neumann EquationWavepacket Propagation MethodsDensity Functional DynamicsDecoherenceSpecial Topics:Ultrafast Optical SpectroscopyOptical Control of Electron Multistate Molecular DynamicsElectron Transfer in Condensed MediaElectronic Friction in Molecule-Surface Interactions Readership: Graduate students and researchers in physical chemistry and computational physics; industrial chemists and physicists interested in the field. Key Features:This book provides an overview of the recent nonadiabatic theories of quantum molecular dynamics that are widely used and highly acknowledged in the community of physical chemistsThere is currently no other book available in the market that shares the publication scope of this bookIt can be used as a supplementary textbook to graduate level course in quantum chemistry or chemical dynamicsKeywords:Nonadiabatic Processes;Electronic Transitions;Molecular Dynamics;Quantum Trajectories;Wavepacket Propagation
Author : Gordon J. Kearley,Vanessa K. Peterson
Publisher : Springer
Page : 308 pages
File Size : 43,5 Mb
Release : 2015-01-23
Category : Technology & Engineering
ISBN : 9783319066561
Neutron Applications in Materials for Energy collects results and conclusions of recent neutron-based investigations of materials that are important in the development of sustainable energy. Chapters are authored by leading scientists with hands-on experience in the field, providing overviews, recent highlights, and case-studies to illustrate the applicability of one or more neutron-based techniques of analysis. The theme follows energy production, storage, and use, but each chapter, or section, can also be read independently, with basic theory and instrumentation for neutron scattering being outlined in the introductory chapter. Whilst neutron scattering is extensively used to understand properties of condensed matter, neutron techniques are exceptionally-well suited to studying how the transport and binding of energy and charge-carrying molecules and ions are related to their dynamics and the material’s crystal structure. These studies extend to in situ and in operando in some cases. The species of interest in leading energy-technologies include H2, H+, and Li+ which have particularly favourable neutron-scattering properties that render these techniques of analysis ideal for such studies and consequently, neutron-based analysis is common-place for hydrogen storage, fuel-cell, catalysis, and battery materials. Similar research into the functionality of solar cell, nuclear, and CO2 capture/storage materials rely on other unique aspects of neutron scattering and again show how structure and dynamics provide an understanding of the material stability and the binding and mobility of species of interest within these materials. Scientists and students looking for methods to help them understand the atomic-level mechanisms and behaviour underpinning the performance characteristics of energy materials will find Neutron Applications in Materials for Energy a valuable resource, whilst the wider audience of sustainable energy scientists, and newcomers to neutron scattering should find this a useful reference.
Author : Michael A. Robb
Publisher : Royal Society of Chemistry
Page : 226 pages
File Size : 40,6 Mb
Release : 2018-03-02
Category : Science
ISBN : 9781782628644
Over the past few decades, experimental excited state chemistry has moved into the femtochemistry era, where time resolution is short enough to resolve nuclear dynamics. Recently, the time resolution has moved into the attosecond domain, where electronic motion can be resolved as well. Theoretical chemistry is becoming an essential partner in such experimental investigations; not only for the interpretation of the results, but also to suggest new experiments. This book provides an integrated approach. The three main facets of excited-state theoretical chemistry; namely, mechanism, which focuses on the shape of the potential surface along the reaction path, multi-state electronic structure methods, and non-adiabatic dynamics, have been brought together into one volume. Theoretical Chemistry for Electronic Excited States is aimed at both theorists and experimentalists, involved in theoretical chemistry, in electronic structure computations and in molecular dynamics. The book is intended to provide both with the knowledge and understanding to discover ways to work together more closely through its unified approach.
Author : Jaan Laane
Publisher : Elsevier
Page : 788 pages
File Size : 43,9 Mb
Release : 2017-11-13
Category : Science
ISBN : 9780128112212
Frontiers and Advances in Molecular Spectroscopy once again brings together the most eminent scientists from around the world to describe their work at the cutting-edge of molecular spectroscopy. Much of what we know about atoms, molecules and the nature of matter has been obtained using spectroscopy over the last one hundred years or so. Going far beyond the topics discussed in Jaan Laane’s earlier book on the subject, these chapters describe new methodologies and applications, instrumental developments and theory, which are taking spectroscopy into still new frontiers. The robust range of topics once again demonstrates the wide utility of spectroscopic techniques. New topics include ultrafast spectroscopy of the transition state, SERS/far-uv spectroscopy, femtosecond coherent anti-Stokes Raman spectroscopy, high-resolution laser induced fluorescence spectroscopy, Raman spectroscopy and biosensors, vibrational optical activity, ultrafast two-dimensional spectroscopy, biology with x-ray lasers, isomerization dynamics and hydrogen bonding, single molecule imaging, spectra of intermediates, matrix isolation spectroscopy and more. Covers spectroscopic investigations on the cutting edge of science Written and edited by leading experts in their respective fields Allows researchers to access a broad range of essential modern spectroscopy content from a single source rather than wading through hundreds of scattered journal articles
Author : Kasra Amini,Arnaud Rouzee,Marc J. J. Vrakking
Publisher : Royal Society of Chemistry
Page : 671 pages
File Size : 45,5 Mb
Release : 2023-12-20
Category : Science
ISBN : 9781837671144
Author : Jean-Louis Calais,Eugene S. Kryachko
Publisher : Springer Science & Business Media
Page : 286 pages
File Size : 45,9 Mb
Release : 1995
Category : Science
ISBN : STANFORD:36105009799060
A companion volume to Conceptual Trends in Quantum Chemistry, this work contains eight contributions focusing on important conceptual trends in atomic and molecular theory. The polarization between ab initio and semi-empirical methods is thoroughly analyzed in two of the articles, which also provide bridges between such procedures. Hydrogen-transfer theory and electron delocalization are treated in two further papers. Explicitly time-dependent descriptions of intermolecular dynamics, which constitute a characteristic trend in current research, are represented by an article about the quantum dynamics of diatoms in external fields. A view of certain atomic excited states is presented in a paper on collective and independent particle character, and a new theoretical tool is surveyed in an article on dimensional scaling. The final article analyzes density functional theory.
Author : Wolfgang Domcke,David Yarkony,Horst Kppel
Publisher : World Scientific
Page : 857 pages
File Size : 47,7 Mb
Release : 2004
Category : Science
ISBN : 9789812386724
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.
Author : Clifford Dykstra,Gernot Frenking,Kwang Kim,Gustavo Scuseria
Publisher : Elsevier
Page : 1336 pages
File Size : 53,5 Mb
Release : 2011-10-13
Category : Science
ISBN : 9780080456249
Computational chemistry is a means of applying theoretical ideas using computers and a set of techniques for investigating chemical problems within which common questions vary from molecular geometry to the physical properties of substances. Theory and Applications of Computational Chemistry: The First Forty Years is a collection of articles on the emergence of computational chemistry. It shows the enormous breadth of theoretical and computational chemistry today and establishes how theory and computation have become increasingly linked as methodologies and technologies have advanced. Written by the pioneers in the field, the book presents historical perspectives and insights into the subject, and addresses new and current methods, as well as problems and applications in theoretical and computational chemistry. Easy to read and packed with personal insights, technical and classical information, this book provides the perfect introduction for graduate students beginning research in this area. It also provides very readable and useful reviews for theoretical chemists. * Written by well-known leading experts * Combines history, personal accounts, and theory to explain much of the field of theoretical and compuational chemistry * Is the perfect introduction to the field
Author : Du?an Papou?ek
Publisher : World Scientific
Page : 578 pages
File Size : 45,6 Mb
Release : 1997
Category : Science
ISBN : 9810216351
The book reviews the results of vibration-rotational spectroscopy of molecules obtained recently by combining modern computational methods of quantum chemistry with the new techniques of high-resolution rotational and vibration-rotational spectroscopy. It shows for example that the tunneling vibration-rotational spectroscopy of the van der Waals complexes provides a new look at intermolecular forces while the high precision and sensitivity of the submillimeter-wave and Fourier transform microwave spectroscopy make it possible to study complex rotational spectra of molecules in excited vibrational states. New results of high level ab initio quantum chemical computations of vibrational and rotational energy levels and dipole moment functions of unusual molecules will be discussed together with the recent discovery of clustering of energy levels in asymmetric tops. Group theoretical analysis of floppy molecules, especially the tunneling effects in nonrigid molecules, will also be discussed.
Author : Hai-Lung Dai,Robert W. Field
Publisher : World Scientific
Page : 1154 pages
File Size : 44,7 Mb
Release : 1995
Category : Science
ISBN : 9810217498
Since the first stimulated emission pumping (SEP) experiments more than a decade ago, this technique has proven powerful for studying vibrationally excited molecules. SEP is now widely used by increasing numbers of research groups to investigate fundamental problems in spectroscopy, intramolecular dynamics, intermolecular interactions, and even reactions. SEP provides rotationally pre-selected spectra of vibrationally highly excited molecules undergoing large amplitude motions. A unique feature of SEP is the ability to access systematically a wide variety of extreme excitations localized in various parts of a molecule, and to prepare populations in specific, high vibrational levels. SEP has made it possible to ask and answer specific questions about intramolecular vibrational redistribution and the role of vibrational excitation in chemical reactions.
Author : J. Laane,Marwan Dakkouri,Ben van der Veken,Heinz Oberhammer
Publisher : Springer Science & Business Media
Page : 640 pages
File Size : 49,7 Mb
Release : 2012-12-06
Category : Science
ISBN : 9789401120746
From the beginnings of modern chemistry, molecular structure has been a lively area of research and speculation. For more than half a century spectroscopy and other methods have been available to characterize the structures and shapes of molecules, particularly those that are rigid. However, most molecules are at least to some degree non-rigid and this non-rigidity plays an important role in such diverse areas as biological activity, energy transfer, and chemical reactivity. In addition, the large-amplitude vibrations present in non-rigid molecules give rise to unusual low-energy vibrational level patterns which have a dramatic effect on the thermodynamic properties of these systems. Only in recent years has a coherent picture of the energetics and dynamics of the conformational changes inherent in non-rigid (and semi-rigid) molecules begun to emerge. Advances have been made in a number of different experimental areas: vibrational (infrared and Raman) spectroscopy, rotational (microwave) spectroscopy, electron diffraction, and, most recently, laser techniques probing both the ground and excited electronic states. Theoretically, the proliferation of powerful computers coupled with scientific insight has allowed both empirical and ab initio methods to increase our understanding of the forces responsible for the structures and energies of non-rigid systems. The development of theory (group theoretical methods and potential energy surfaces) to understand the unique characteristics of the spectra of these floppy molecules has also been necessary to reach our present level of understanding. The thirty chapters in this volume contributed by the key speakers at the Workshop are divided over the various areas. Both vibrational and rotational spectroscopy have been effective at determining the potential energy surfaces for non-rigid molecules, often in a complementary manner. Recent laser fluorescence work has extended these types of studies to electronic excited states. Electronic diffraction methods provide radial distribution functions from which both molecular structures and compositions of conformational mixtures can be found. Ab initio calculations have progressed substantially over the past few years, and, when carried out at a sufficiently high level, can accurately reproduce (or predict ahead of time) experimental findings. Much of the controversy of the ARW related to the question of when an ab initio is reliable. Since the computer programs are readily available, many poor calculations have been carried out. However, excellent results can be obtained from computations when properly done. A similar situation exists for experimental analyses. The complexities of non-rigid molecules are many, but major strides have been taken to understand their structures and conformational processes.
Author : V.P. Gupta
Publisher : Elsevier
Page : 692 pages
File Size : 51,7 Mb
Release : 2022-08-21
Category : Science
ISBN : 9780323914703
Molecular and Laser Spectroscopy, Advances and Applications: Volume 3 gives students and researchers an up-to-date understanding of the fast-developing area of molecular and laser spectroscopy. This book covers basic principles and advances in several conventional as well as new and upcoming areas of molecular and laser spectroscopy. This third volume is an extension of the two previous volumes of the same title and includes all-new topics. Each chapter is devoted to a particular fast-growing area of research and fills the gap between elementary texts and advanced material found in research articles. Some of the topics covered include: terahertz spectroscopy and its applications in health care· linear and non-linear vibrational optical activity spectroscopy; cascade laser IR-spectroscopy and frequency comb techniques; step-scan infrared spectroscopy (absorption and emission) for detecting reaction intermediates· surface-enhanced (SERS) and tip-enhanced (TERS) Raman scattering; infrared and Raman micro-spectroscopy; time-resolved linear and non-linear infrared spectroscopy using pico-second and femtosecond lasers. The spectroscopic techniques have been applied to medical sciences, forensics, security, material science, agriculture, food, chemical, pharmaceutical and petrochemical industries and used to study molecular vibrational dynamics, and hydrogen bonding in ground and excited states. This book serves as a valuable resource for students, teachers, and beginning researchers engaged in the area of molecular and laser spectroscopy. On account of the wide range of applications, researchers and scientific personnel in many industries will find this book useful for learning about the latest techniques and putting them to practical use. Written by eminent research scientists having an intricate knowledge of the latest activities in the field Includes exhaustive lists of research articles, reviews, and books at the end of each chapter to aid in further pursuit of research activity Uses illustrative examples of the varied applications to provide a practical guide to those interested in using molecular and laser spectroscopy tools in their research Each chapter is written in simple, clear language and develops its topic systematically, from basics to the latest developments and future projections