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Chemical Theory Beyond The Born Oppenheimer Paradigm
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Book Synopsis Chemical Theory beyond the Born-Oppenheimer Paradigm by : Kazuo Takatsuka
Download or read book Chemical Theory beyond the Born-Oppenheimer Paradigm written by Kazuo Takatsuka and published by World Scientific. This book was released on 2014-12-09 with total page 448 pages. Available in PDF, EPUB and Kindle. Book excerpt: This unique volume offers a clear perspective of the relevant methodology relating to the chemical theory of the next generation beyond the Born-Oppenheimer paradigm. It bridges the gap between cutting-edge technology of attosecond laser science and the theory of chemical reactivity. The essence of this book lies in the method of nonadiabatic electron wavepacket dynamic, which will set a new foundation for theoretical chemistry. In light of the great progress of molecular electronic structure theory (quantum chemistry), the authors show a new direction towards nonadiabatic electron dynamics, in which quantum wavepackets have been theoretically and experimentally revealed to bifurcate into pieces due to the strong kinematic interactions between electrons and nuclei. The applications range from nonadiabatic chemical reactions in photochemical dynamics to chemistry in densely quasi-degenerated electronic states that largely fluctuate through their mutual nonadiabatic couplings. The latter is termed as “chemistry without the potential energy surfaces” and thereby virtually no theoretical approach has been made yet. Restarting from such a novel foundation of theoretical chemistry, the authors cast new light even on the traditional chemical notions such as the Pauling resonance theory, proton transfer, singlet biradical reactions, and so on. Contents:The Aim of This Book: Where are We?Basic Framework of Theoretical ChemistryNuclear Dynamics on Adiabatic Electronic Potential Energy SurfacesBreakdown of the Born–Oppenheimer Approximation: Classic Theories of Nonadiabatic Transitions and Ideas BehindDirect Observation of the Wavepacket Bifurcation Due to Nonadiabatic TransitionsNonadiabatic Electron Wavepacket Dynamics in Path-branching RepresentationDynamical Electron Theory for Chemical ReactionsMolecular Electron Dynamics in Laser Fields Readership: Graduate students, professional scientists in theoretical chemistry, quantum chemistry, chemical dynamics, nonadiabatic transition, molecular physics, electron dynamics, and experimentalists in laser chemistry (including ultrafast chemical dynamics), photochemistry, laser control of chemical reactions, and scientists working in physical chemistry and chemical physics in general. Key Features:Presents a new framework of theory for ultrafast chemical reactions based on the nonadiabatic electron wavepacket dynamicsOffers a very powerful yet futuristic methodology to handle the attosecond electron-wavepacket quantum dynamics associated with non-Born-Oppenheimer nuclear pathsDescribes the original and powerful practices to cope with actual molecular systems that have been attained through authors' long-standing studiesKeywords:Electron Dynamics;Laser Chemistry;Nonadiabatic Transitions;Quantum Wave Packet;Ultrafast Chemical Dynamics;Attosecond Dynamics;Control Of Chemical Reactions;Photodynamics;Avoided Crossing;Conical Intersection;Pump-Probe;Photoelectron Spectroscopy;Excited State Chemistry;Semiclassical Theory
Book Synopsis Theoretical and Quantum Chemistry at the Dawn of the 21st Century by : Tanmoy Chakraborty
Download or read book Theoretical and Quantum Chemistry at the Dawn of the 21st Century written by Tanmoy Chakraborty and published by CRC Press. This book was released on 2018-06-19 with total page 720 pages. Available in PDF, EPUB and Kindle. Book excerpt: This volume, edited by a well-known specialist in the field of theoretical chemistry, gathers together a selection of papers on theoretical chemistry within the themes of mathematical, computational, and quantum chemistry. The authors present a rich assembly of some of the most important current research in the field of quantum chemistry in modern times. In Quantum Chemistry at the Dawn of the 21st Century, the editors aim to replicate the tradition of the fruitful Girona Workshops and Seminars, held at the University of Girona, Italy, annually for many years, which offered important scientific gatherings focusing on quantum chemistry. This volume, like the workshops, showcases a large variety of quantum chemical contributions from different points of view from some of the leading scientists in the field today. This unique volume does not pretend to provide a complete overview of quantum chemistry, but it does provide a broad set of contributions by some of the leading scientists on the field, under the expert editorship of two leaders in the field.
Download or read book Isaiah Shavitt written by Ron Shepard and published by Springer. This book was released on 2015-10-15 with total page 359 pages. Available in PDF, EPUB and Kindle. Book excerpt: In this Festschrift dedicated to the late Isaiah Shavitt (1925-2012) , selected researchers in theoretical chemistry present research highlights on major developments in the field. Originally published in the journal Theoretical Chemistry Accounts, these outstanding contributions are now available in a hardcover print format, as well as a special electronic edition. This volume provides valuable content for all researchers in theoretical chemistry, and will especially benefit those research groups and libraries with limited access to the journal.
Book Synopsis Charge and Energy Transfer Dynamics in Molecular Systems by : Volkhard May
Download or read book Charge and Energy Transfer Dynamics in Molecular Systems written by Volkhard May and published by John Wiley & Sons. This book was released on 2023-08-28 with total page 549 pages. Available in PDF, EPUB and Kindle. Book excerpt: Charge and Energy Transfer Dynamics in Molecular Systems Comprehensive resource offering knowledge on charge and energy transfer dynamics in molecular systems and nanostructures Charge and Energy Transfer Dynamics in Molecular Systems provides a unified description of different charge and energy transfer phenomena in molecular systems with emphasis on the theory, bridging the regimes of coherent and dissipative dynamics and thus presenting classic rate theories as well as modern treatments of ultrafast phenomena. Starting from microscopic models, the common features of the different transfer processes are highlighted, along with applications ranging from vibrational energy flow in large polyatomic molecules, the motion of protons in solution, up to the concerted dynamics of electronic and nuclear degrees of freedom in molecules and molecular aggregates. The newly revised and updated Fourth Edition contains a more detailed coverage of recent developments in density matrix theory, mixed quantum-classical methods for dynamics simulations, and a substantially expanded treatment of time-resolved spectroscopy. The book is written in an easy-to-follow style, including detailed mathematical derivations, thus making even complex concepts understandable and applicable. Charge and Energy Transfer Dynamics in Molecular Systems includes information on: Electronic and vibrational molecular states, covering molecular Schrödinger equation, Born—Oppenheimer separation and approximation, Hartree-Fock equations and other electronic structure methods Dynamics of isolated and open quantum systems, covering multidimensional wave packet dynamics, and different variants of density operator equations Interaction of molecular systems with radiation fields, covering linear and nonlinear optical response using the correlation function approach Intramolecular electronic transitions, covering optical transition and internal conversion processes Transfer processes of electrons, protons, and electronic excitation energy Providing in-depth coverage of the subject, Charge and Energy Transfer Dynamics in Molecular Systems is an essential resource for anyone working on timely problems of energy and charge transfer in physics, chemistry and biophysics as well as for all engaged in nanoscience and organic electronics.
Book Synopsis Quantum Chemistry and Dynamics of Excited States by : Leticia González
Download or read book Quantum Chemistry and Dynamics of Excited States written by Leticia González and published by John Wiley & Sons. This book was released on 2020-11-10 with total page 688 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Book Synopsis Attosecond Molecular Dynamics by : Marc J J Vrakking
Download or read book Attosecond Molecular Dynamics written by Marc J J Vrakking and published by Royal Society of Chemistry. This book was released on 2018-08-31 with total page 512 pages. Available in PDF, EPUB and Kindle. Book excerpt: Attosecond science is a new and rapidly developing research area in which molecular dynamics are studied at the timescale of a few attoseconds. Within the past decade, attosecond pump–probe spectroscopy has emerged as a powerful experimental technique that permits electron dynamics to be followed on their natural timescales. With the development of this technology, physical chemists have been able to observe and control molecular dynamics on attosecond timescales. From these observations it has been suggested that attosecond to few-femtosecond timescale charge migration may induce what has been called “post-Born-Oppenheimer dynamics”, where the nuclei respond to rapidly time-dependent force fields resulting from transient localization of the electrons. These real-time observations have spurred exciting new advances in the theoretical work to both explain and predict these novel dynamics. This book presents an overview of current theoretical work relevant to attosecond science written by theoreticians who are presently at the forefront of its development. It is a valuable reference work for anyone working in the field of attosecond science as well as those studying the subject.
Book Synopsis Solar to Chemical Energy Conversion by : Masakazu Sugiyama
Download or read book Solar to Chemical Energy Conversion written by Masakazu Sugiyama and published by Springer. This book was released on 2016-01-25 with total page 489 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book explains the conversion of solar energy to chemical energy and its storage. It covers the basic background; interface modeling at the reacting surface; energy conversion with chemical, electrochemical and photoelectrochemical approaches and energy conversion using applied photosynthesis. The important concepts for converting solar to chemical energy are based on an understanding of the reactions’ equilibrium and non-equilibrium conditions. Since the energy conversion is essentially the transfer of free energy, the process are explained in the context of thermodynamics.
Book Synopsis Molecular-Scale Electronics by : Xuefeng Guo
Download or read book Molecular-Scale Electronics written by Xuefeng Guo and published by John Wiley & Sons. This book was released on 2020-08-31 with total page 408 pages. Available in PDF, EPUB and Kindle. Book excerpt: Provides in-depth knowledge on molecular electronics and emphasizes the techniques for designing molecular junctions with controlled functionalities This comprehensive book covers the major advances with the most general applicability in the field of molecular electronic devices. It emphasizes new insights into the development of efficient platform methodologies for building such reliable devices with desired functionalities through the combination of programmed bottom-up self-assembly and sophisticated top-down device fabrication. It also helps to develop an understanding of the device fabrication processes and the characteristics of the resulting electrode-molecule interface. Beginning with an introduction to the subject, Molecular-Scale Electronics: Concept, Fabrication and Applications offers full chapter coverage on topics such as: Metal Electrodes for Molecular Electronics; Carbon Electrodes for Molecular Electronics; Other Electrodes for Molecular Electronics; Novel Phenomena in Single-Molecule Junctions; and Supramolecular Interactions in Single-Molecule Junctions. Other chapters discuss Theoretical Aspects for Electron Transport through Molecular Junctions; Characterization Techniques for Molecular Electronics; and Integrating Molecular Functionalities into Electrical Circuits. The book finishes with a summary of the primary challenges facing the field and offers an outlook at its future. * Summarizes a number of different approaches for forming molecular-scale junctions and discusses various experimental techniques for examining these nanoscale circuits in detail * Gives overview of characterization techniques and theoretical simulations for molecular electronics * Highlights the major contributions and new concepts of integrating molecular functionalities into electrical circuits * Provides a critical discussion of limitations and main challenges that still exist for the development of molecular electronics * Suited for readers studying or doing research in the broad fields of Nano/molecular electronics and other device-related fields Molecular-Scale Electronics is an excellent book for materials scientists, electrochemists, electronics engineers, physical chemists, polymer chemists, and solid-state chemists. It will also benefit physicists, semiconductor physicists, engineering scientists, and surface chemists.
Book Synopsis Springer Handbook of Atomic, Molecular, and Optical Physics by : Gordon W. F. Drake
Download or read book Springer Handbook of Atomic, Molecular, and Optical Physics written by Gordon W. F. Drake and published by Springer Nature. This book was released on 2023-02-09 with total page 1436 pages. Available in PDF, EPUB and Kindle. Book excerpt: Comprises a comprehensive reference source that unifies the entire fields of atomic molecular and optical (AMO) physics, assembling the principal ideas, techniques and results of the field. 92 chapters written by about 120 authors present the principal ideas, techniques and results of the field, together with a guide to the primary research literature (carefully edited to ensure a uniform coverage and style, with extensive cross-references). Along with a summary of key ideas, techniques, and results, many chapters offer diagrams of apparatus, graphs, and tables of data. From atomic spectroscopy to applications in comets, one finds contributions from over 100 authors, all leaders in their respective disciplines. Substantially updated and expanded since the original 1996 edition, it now contains several entirely new chapters covering current areas of great research interest that barely existed in 1996, such as Bose-Einstein condensation, quantum information, and cosmological variations of the fundamental constants. A fully-searchable CD- ROM version of the contents accompanies the handbook.
Book Synopsis Molecular Spectroscopy by : Yukihiro Ozaki
Download or read book Molecular Spectroscopy written by Yukihiro Ozaki and published by John Wiley & Sons. This book was released on 2019-04-23 with total page 448 pages. Available in PDF, EPUB and Kindle. Book excerpt: Uniquely creates a strong bridge between molecular spectroscopy and quantum chemistry This two-volume book consists of many reviews reporting new applications of quantum chemistry to molecular spectroscopy (Raman, infrared, near-infrared, terahertz, far-ultraviolet, etc.). It contains brief introductions to quantum chemistry for spectroscopists, and to the recent progress on molecular spectroscopy for quantum chemists. Molecular Spectroscopy: A Quantum Chemistry Approach examines the recent progress made in the field of molecular spectroscopy; the state of the art of quantum chemistry for molecular spectroscopy; and more. It offers multiple chapters covering the application of quantum chemistry to: visible absorption and fluorescence, Raman spectroscopy, infrared spectroscopy, near-infrared spectroscopy, terahertz spectroscopy, and far-ultraviolet spectroscopy. It presents readers with hydrogen bonding studies by vibrational spectroscopy and quantum chemistry, as well as vibrational spectroscopy and quantum chemistry studies on both biological systems and nano science. The book also looks at vibrational anharmonicity and overtones, and nonlinear and time-resolved spectroscopy. -Comprehensively covers existing and recent applications of quantum chemistry to molecular spectroscopy -Introduces the quantum chemistry for the field of spectroscopy and the advancements being made on molecular spectroscopy for quantum chemistry -Edited by world leading experts who have long standing, extensive experience and international standing in the field Molecular Spectroscopy: A Quantum Chemistry Approach is an ideal book for analytical chemists, theoretical chemists, chemists, biochemists, materials scientists, biologists, and physicists interested in the subject.
Book Synopsis Molecular Spectroscopy, 2 Volume Set by : Yukihiro Ozaki
Download or read book Molecular Spectroscopy, 2 Volume Set written by Yukihiro Ozaki and published by John Wiley & Sons. This book was released on 2019-09-03 with total page 636 pages. Available in PDF, EPUB and Kindle. Book excerpt: Uniquely creates a strong bridge between molecular spectroscopy and quantum chemistry This two-volume book consists of many reviews reporting new applications of quantum chemistry to molecular spectroscopy (Raman, infrared, near-infrared, terahertz, far-ultraviolet, etc.). It contains brief introductions to quantum chemistry for spectroscopists, and to the recent progress on molecular spectroscopy for quantum chemists. Molecular Spectroscopy: A Quantum Chemistry Approach examines the recent progress made in the field of molecular spectroscopy; the state of the art of quantum chemistry for molecular spectroscopy; and more. It offers multiple chapters covering the application of quantum chemistry to: visible absorption and fluorescence, Raman spectroscopy, infrared spectroscopy, near-infrared spectroscopy, terahertz spectroscopy, and far-ultraviolet spectroscopy. It presents readers with hydrogen bonding studies by vibrational spectroscopy and quantum chemistry, as well as vibrational spectroscopy and quantum chemistry studies on both biological systems and nano science. The book also looks at vibrational anharmonicity and overtones, and nonlinear and time-resolved spectroscopy. -Comprehensively covers existing and recent applications of quantum chemistry to molecular spectroscopy -Introduces the quantum chemistry for the field of spectroscopy and the advancements being made on molecular spectroscopy for quantum chemistry -Edited by world leading experts who have long standing, extensive experience and international standing in the field Molecular Spectroscopy: A Quantum Chemistry Approach is an ideal book for analytical chemists, theoretical chemists, chemists, biochemists, materials scientists, biologists, and physicists interested in the subject.
Book Synopsis Advances in Quantum Chemical Topology Beyond QTAIM by : Juan I. Rodriguez
Download or read book Advances in Quantum Chemical Topology Beyond QTAIM written by Juan I. Rodriguez and published by Elsevier. This book was released on 2022-12-06 with total page 570 pages. Available in PDF, EPUB and Kindle. Book excerpt: Advances in Quantum Chemical Topology Beyond QTAIM provides a complete overview of the field, starting with traditional methods and then covering key steps to the latest state-of-the-art extensions of QTAIM. The book supports researchers by compiling and reviewing key methods, comparing different algorithms, and providing computational results to show the efficacy of the approaches. Beginning with an introduction to quantum chemistry, QTAIM and key extensions, the book goes on to discuss interacting quantum atoms and related energy properties, explores partitioning methods, and compares algorithms for QTAIM. Partitioning schemes are them compared in more detail before applications are explored and future developments discussed. Drawing together the knowledge of key authorities in the area, this book provides a comprehensive, pedogeological guide to this insightful theory for all those interested in modelling, exploring and understanding molecular properties. Provides a contemporary review of the extensions and application of QTAIM methods Compiles all extensions of QTAIM in one place for easy reference Includes a chapter with an Introduction to Quantum Chemistry Presents complex information at a level accessible to those engaged in theoretical/computational chemistry
Book Synopsis Quantum Crystallography by : Chérif Matta
Download or read book Quantum Crystallography written by Chérif Matta and published by Walter de Gruyter GmbH & Co KG. This book was released on 2023-09-04 with total page 216 pages. Available in PDF, EPUB and Kindle. Book excerpt: Quantum Crystallography is a novel scientific discipline combining quantum chemistry methods and crystal structure determination. The current book describes quantum-mechanical approaches to obtain crystallographic data of enhanced value and explains how they correlate with real diffraction and scattering experiments. In particular, the book covers DFT, Clinton equations, KEM and QTAIM methods and their applications in crystallographic studies.
Book Synopsis Modern Methods for Multidimensional Dynamics Computations in Chemistry by : Donald Leo Thompson
Download or read book Modern Methods for Multidimensional Dynamics Computations in Chemistry written by Donald Leo Thompson and published by World Scientific. This book was released on 1998 with total page 764 pages. Available in PDF, EPUB and Kindle. Book excerpt: This volume describes many of the key practical theoretical techniques that have been developed to treat chemical dynamics problems in many-atom systems. It contains thorough treatments of fundamental theory and prescriptions for performing computations. The selection of methods, ranging from gas phase bimolecular reactions to complex processes in condensed phases, reflects the breadth of the field.The book is an excellent reference for proven and accepted methods as well as for theoretical approaches that are still being developed. It is appropriate for graduate students and other ?novices? who wish to begin working in chemical dynamics as well as active researchers who wish to acquire a wider knowledge of the field.
Book Synopsis Structural Chemistry by : Mihai V. Putz
Download or read book Structural Chemistry written by Mihai V. Putz and published by Springer. This book was released on 2018-03-24 with total page 802 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book explains key concepts in theoretical chemistry and explores practical applications in structural chemistry. For experimentalists, it highlights concepts that explain the underlying mechanisms of observed phenomena, and at the same time provides theoreticians with explanations of the principles and techniques that are important in property design. Themes covered include conceptual and applied wave functions and density functional theory (DFT) methods, electronegativity and hard and soft (Lewis) acid and base (HSAB) concepts, hybridization and aromaticity, molecular magnetism, spin transition and thermochromism. Offering insights into designing new properties in advanced functional materials, it is a valuable resource for undergraduates of physical chemistry, cluster chemistry and structure/reactivity courses as well as graduates and researchers in the fields of physical chemistry, chemical modeling and functional materials.
Book Synopsis Nonadiabatic Transition by : Hiroki Nakamura
Download or read book Nonadiabatic Transition written by Hiroki Nakamura and published by World Scientific. This book was released on 2012 with total page 515 pages. Available in PDF, EPUB and Kindle. Book excerpt: Nonadiabatic transition is a highly multidisciplinary concept and phenomenon, constituting a fundamental mechanism of state and phase changes in various dynamical processes of physics, chemistry and biology, such as molecular dynamics, energy relaxation, chemical reaction, and electron and proton transfer. Control of molecular processes by laser fields is also an example of time-dependent nonadiabatic transition. In this new edition, the original chapters are updated to facilitate enhanced understanding of the concept and applications. Three new chapters OCo comprehension of nonadiabatic chemical dynamics, control of chemical dynamics, and manifestation of molecular functions OCo are also added.
Book Synopsis Continuum Solvation Models in Chemical Physics by : Benedetta Mennucci
Download or read book Continuum Solvation Models in Chemical Physics written by Benedetta Mennucci and published by John Wiley & Sons. This book was released on 2008-02-28 with total page 636 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book covers the theory and applications of continuum solvation models. The main focus is on the quantum-mechanical version of these models, but classical approaches and combined or hybrid techniques are also discussed. Devoted to solvation models in which reviews of the theory, the computational implementation Solvation continuum models are treated using the different points of view from experts belonging to different research fields Can be read at two levels: one, more introductive, and the other, more detailed (and more technical), on specific physical and numerical aspects involved in each issue and/or application Possible limitations or incompleteness of models is pointed out with, if possible, indications of future developments Four-colour representation of the computational modeling throughout.
