Construction of Multi-state Potential Energy Surfaces for Spectroscopy and Dynamics

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ISBN 13 :
Total Pages : 101 pages
Book Rating : 4.:/5 (952 download)

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Book Synopsis Construction of Multi-state Potential Energy Surfaces for Spectroscopy and Dynamics by : Phalgun Lolur

Download or read book Construction of Multi-state Potential Energy Surfaces for Spectroscopy and Dynamics written by Phalgun Lolur and published by . This book was released on 2016 with total page 101 pages. Available in PDF, EPUB and Kindle. Book excerpt: "This dissertation is about construction and visualization of multi-state Born-Oppenheimer potential energy surfaces which are essential for studying spectroscopy and dynamics. A potential energy surface is a mathematical function that represents the energy of a system as a function of its molecular geometry. The Born-Oppenheimer approximation enables us to solve the Schrödinger equation by separating the nuclear and electronic motions. Construction of potential energy surfaces has become a basic and crucial operation for chemists in order to compute various electronic states of molecules for understanding the spectroscopy, kinetics and dynamics of molecules. These methods have been used to successfully (i) predict transitions, spectroscopic constants and band origins for magnesium carbide (MgC) and (ii) calculate global spin-orbit surfaces in order to assign levels in the mono-halocarbenes, CH(D)X (X=Cl, Br, I). 3D plastic models of the potential energy surfaces were also generated using additive manufacturing (3D printing) for understanding the reactivity and stable structures of molecules"--Abstract, page iv.

Robust Methods for Construction of Global Potential Energy Surfaces

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ISBN 13 :
Total Pages : 58 pages
Book Rating : 4.:/5 (853 download)

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Book Synopsis Robust Methods for Construction of Global Potential Energy Surfaces by : Phalgun Lolur

Download or read book Robust Methods for Construction of Global Potential Energy Surfaces written by Phalgun Lolur and published by . This book was released on 2013 with total page 58 pages. Available in PDF, EPUB and Kindle. Book excerpt: "This thesis is about the development of robust methods for construction of global potential energy surfaces to study the spectroscopy and dynamics of molecular systems. A potential energy surface represents the electronic energy of a molecule as a function of its geometry. This is central to how chemists view molecular systems in terms of motion across a rich energy landscape where barriers separate wells corresponding to different stable structures. The range of molecular distortions defines the potential energy surface. Computing the potential energy surface of a molecule has become a fundamental operation in modern theoretical chemistry studies. The Born-Oppenheimer approximation simplifies the Schrödinger equation (since the nuclei move slowly relative to the electrons), and enables computation of energies forming the surface. In order to develop a highly accurate surface, it is generally required to compute energies at many (typically thousands) molecular geometries. These data are then fit together using an interpolative scheme to form an analytic function. Due to interaction between states, in order to develop a surface for a particular state of interest, one often needs to include several states. In a multistate calculation, states are optimized for some choice of relative weights. It is necessary to dynamically adjust the weights, as the geometry is varied, in order to obtain a smooth and continuous surface (as using fixed weights can lead to disruptive discontinuities where states switch character). This project developed a weighting scheme based on an energy dependent functional designed to produce high accuracy and robust convergence for global surfaces. This method has been successfully demonstrated on ozone. The theoretical calculations are in good agreement with experiments, producing a significant improvement of the rate constant for the O + O2 exchange reaction"--Abstract, page iii.

Reviews in Computational Chemistry, Volume 31

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Publisher : John Wiley & Sons
ISBN 13 : 1119518024
Total Pages : 368 pages
Book Rating : 4.1/5 (195 download)

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Book Synopsis Reviews in Computational Chemistry, Volume 31 by : Abby L. Parrill

Download or read book Reviews in Computational Chemistry, Volume 31 written by Abby L. Parrill and published by John Wiley & Sons. This book was released on 2018-11-06 with total page 368 pages. Available in PDF, EPUB and Kindle. Book excerpt: The Reviews in Computational Chemistry series brings together leading authorities in the field to teach the newcomer and update the expert on topics centered on molecular modeling, such as computer-assisted molecular design (CAMD), quantum chemistry, molecular mechanics and dynamics, and quantitative structure-activity relationships (QSAR). This volume, like those prior to it, features chapters by experts in various fields of computational chemistry. Topics in Volume 31 include: Lattice-Boltzmann Modeling of Multicomponent Systems: An Introduction Modeling Mechanochemistry from First Principles Mapping Energy Transport Networks in Proteins The Role of Computations in Catalysis The Construction of Ab Initio Based Potential Energy Surfaces Uncertainty Quantification for Molecular Dynamics

Potential Energy Surfaces and Dynamics Calculations

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Publisher : Springer
ISBN 13 :
Total Pages : 878 pages
Book Rating : 4.:/5 (319 download)

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Book Synopsis Potential Energy Surfaces and Dynamics Calculations by : Donald Truhlar

Download or read book Potential Energy Surfaces and Dynamics Calculations written by Donald Truhlar and published by Springer. This book was released on 1981-08 with total page 878 pages. Available in PDF, EPUB and Kindle. Book excerpt: The present volume is concerned with two of the central questions of chemical dynamics. What do we know about the energies of interaction of atoms and molecules with each other and with solid surfaces? How can such interaction energies be used to understand and make quantitative predictions about dynamical processes like scattering, energy transfer, and chemical reactions? It is becoming clearly recognized that the computer is leading to rapid progress in answering these questions. The computer allows probing dynamical mechanisms in fine detail and often allows us to answer questions that cannot be addressed with current experimental techniques. As we enter the 1980's, not only are more powerful and faster computers being used, but techniques and methods have been honed to a state where exciting and reliable data are being generated on a variety of systems at an unprecedented pace. The present volume presents a collection of work that illustrates the capabilities and some of the successes of this kind of computer-assisted research. In a 1978 Chemical Society Report, Frey and Walsh pointed out that "it is extremely doubtful if a calculated energy of activation for any unimolecular decomposition can replace an experimental deter mination. " However they also recorded that they "believe[d] that some of the elaborate calculations being performed at present do suggest that we may be approaching a time when a choice between reaction mechanisms will be helped by such [computational] work.

Molecular Spectroscopy and Quantum Dynamics

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Publisher : Elsevier
ISBN 13 : 0128172355
Total Pages : 376 pages
Book Rating : 4.1/5 (281 download)

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Book Synopsis Molecular Spectroscopy and Quantum Dynamics by : Roberto Marquardt

Download or read book Molecular Spectroscopy and Quantum Dynamics written by Roberto Marquardt and published by Elsevier. This book was released on 2020-09-18 with total page 376 pages. Available in PDF, EPUB and Kindle. Book excerpt: Molecular Spectroscopy and Quantum Dynamics, an exciting new work edited by Professors Martin Quack and Roberto Marquardt, contains comprehensive information on the current state-of-the-art experimental and theoretical methods and techniques used to unravel ultra-fast phenomena in atoms, molecules and condensed matter, along with future perspectives on the field. - Contains new insights into the quantum dynamics and spectroscopy of electronic and nuclear motion - Presents the most recent developments in the detection and interpretation of ultra-fast phenomena - Includes a discussion of the importance of these phenomena for the understanding of chemical reaction dynamics and kinetics in relation to molecular spectra and structure

Potential Energy Surfaces and Dynamics for High Energy Species

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Publisher :
ISBN 13 :
Total Pages : 13 pages
Book Rating : 4.:/5 (946 download)

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Book Synopsis Potential Energy Surfaces and Dynamics for High Energy Species by :

Download or read book Potential Energy Surfaces and Dynamics for High Energy Species written by and published by . This book was released on 2000 with total page 13 pages. Available in PDF, EPUB and Kindle. Book excerpt: The stability of the asymmetric dimer of NO (a-N2-02: 3) with respect to spin forbidden radiationless decay has been investigated. The spin-allowed decay channel a N2O2(1A')-> N2O(X1 +) +O(1D) is endoergic. However, the spin forbidden spin decay channel a-N2O2(1A)- > N2O9X1 +) + O(EP) is exoergic. Large-scale multi-reference CI wave functions, approximately 300,000 - 1,400,000 configuration state functions, based on double zeta plus polarization and triple zeta plus polarization bases sets were used to study this process. The minimum energy crossing point of the ground singlet state and the lowest excited triplet state was determined, as was the interstate spin-orbit coupling. This electronic structure data was used in the context of a simple one-dimensional model to show that a N2O2 is rapidly predissociated to N2O(X1 +) + O(3P), This means a-N2O2 is not a good HEDM candidate, despite the high energy content of this compound.

Conical Intersections: Electronic Structure, Dynamics & Spectroscopy

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Publisher : World Scientific
ISBN 13 : 9814483753
Total Pages : 857 pages
Book Rating : 4.8/5 (144 download)

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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)

Handbook of High-resolution Spectroscopy

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Publisher : John Wiley & Sons
ISBN 13 : 0470066539
Total Pages : 2236 pages
Book Rating : 4.4/5 (7 download)

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Book Synopsis Handbook of High-resolution Spectroscopy by : Martin Quack

Download or read book Handbook of High-resolution Spectroscopy written by Martin Quack and published by John Wiley & Sons. This book was released on 2011-09-26 with total page 2236 pages. Available in PDF, EPUB and Kindle. Book excerpt: The field of High-Resolution Spectroscopy has been considerably extended and even redefined in some areas. Combining the knowledge of spectroscopy, laser technology, chemical computation, and experiments, Handbook of High-Resolution Spectroscopy provides a comprehensive survey of the whole field as it presents itself today, with emphasis on the recent developments. This essential handbook for advanced research students, graduate students, and researchers takes a systematic approach through the range of wavelengths and includes the latest advances in experiment and theory that will help and guide future applications. The first comprehensive survey in high-resolution molecular spectroscopy for over 15 years Brings together the knowledge of spectroscopy, laser technology, chemical computation and experiments Brings the reader up-to-date with the many advances that have been made in recent times Takes the reader through the range of wavelengths, covering all possible techniques such as Microwave Spectroscopy, Infrared Spectroscopy, Raman Spectroscopy, VIS, UV and VUV Combines theoretical, computational and experimental aspects Has numerous applications in a wide range of scientific domains Edited by two leaders in this field Provides an overview of rotational, vibration, electronic and photoelectron spectroscopy Volume 1 - Introduction: Fundamentals of Molecular Spectroscopy Volume 2 - High-Resolution Molecular Spectroscopy: Methods and Results Volume 3 - Special Methods & Applications

Photodissociation Dynamics

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Publisher : Cambridge University Press
ISBN 13 : 9780521484145
Total Pages : 446 pages
Book Rating : 4.4/5 (841 download)

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Book Synopsis Photodissociation Dynamics by : Reinhard Schinke

Download or read book Photodissociation Dynamics written by Reinhard Schinke and published by Cambridge University Press. This book was released on 1995-05-11 with total page 446 pages. Available in PDF, EPUB and Kindle. Book excerpt: Photodissociation induced by the absorption of single photons permits the detailed study of molecular dynamics such as the breaking of bonds, internal energy transfer and radiationless transitions. The availability of powerful lasers operating over a wide frequency range has stimulated rapid development of new experimental techniques which make it possible to analyse photodissociation processes in unprecedented detail. This text elucidates the achievements in calculating photodissociation cross-sections and fragment state distributions from first principles, starting from multi-dimensional potential energy surfaces and the Schrödinger equation of nuclear motion. Following an extended introduction in which the various types of observables are outlined, the book summarises the basic theoretical tools, namely the time-independent and the time-dependent quantum mechanical approaches as well as the classical picture of photodissociation. The discussions of absorption spectra, diffuse vibrational structures, the vibrational and rotational state distributions of the photofragments form the core of the book. More specific topics such as the dissociation of vibrationally excited molecules, emission during dissociation, or nonadiabatic effects are also discussed. It will be of interest to graduate students and senior scientists working in molecular physics, spectroscopy, molecular collisions and molecular kinetics.

Potential Energy Surfaces and Dynamics of High Energy Materials

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Publisher :
ISBN 13 :
Total Pages : 15 pages
Book Rating : 4.:/5 (946 download)

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Book Synopsis Potential Energy Surfaces and Dynamics of High Energy Materials by :

Download or read book Potential Energy Surfaces and Dynamics of High Energy Materials written by and published by . This book was released on 2002 with total page 15 pages. Available in PDF, EPUB and Kindle. Book excerpt: On the theoretical side, a new highly scalable code for frozen core second order perturbation theory gradients for closed shell molecules has been developed. The development of analogous codes for molecules with unpaired electrons is in progress. A working unrestricted second order perturbation theory code is now in GAMESS, and work on a scalable version of this code will begin shortly. The derivation for the spin-restricted open shell second order perturbation theory gradients has been completed. Other important developments are new convergence methods for MCSCF wavefunctions that facilitate MCSCF calculations on large molecules, the derivation of gradients for multi-reference second order perturbation theory, further developments of our effective fragment potential (EFP) method for studying solvation and liquid behavior, the development of molecular dynamics and Monte Carlo methods to facilitate the study of solvation and liquid behavior, the development and implementation of a new method for producing global potential energy surfaces from sets of ab initio points, the development and implementation of a gridless approach to density functional theory, and the development and implementation of a general, all electron MCSCF approach to spin-orbit coupling. With regard to applications, considerable progress has been made in our understanding of the mechanisms for formation of POSS (polyhedral oligomeric silsesquioxanes) reaction. Careful studies of the potential energy surfaces of B and B2 interacting with 112 have been carried out, and similar studies for Al have been initiated. The reactions leading to Al and B oxides when these species are burned in a rocket engine are underway. Several studies of high energy organic and inorganic compounds are ongoing.

Molecular Quantum Dynamics

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Publisher : Springer Science & Business Media
ISBN 13 : 3642452906
Total Pages : 281 pages
Book Rating : 4.6/5 (424 download)

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Book Synopsis Molecular Quantum Dynamics by : Fabien Gatti

Download or read book Molecular Quantum Dynamics written by Fabien Gatti and published by Springer Science & Business Media. This book was released on 2014-04-09 with total page 281 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book focuses on current applications of molecular quantum dynamics. Examples from all main subjects in the field, presented by the internationally renowned experts, illustrate the importance of the domain. Recent success in helping to understand experimental observations in fields like heterogeneous catalysis, photochemistry, reactive scattering, optical spectroscopy, or femto- and attosecond chemistry and spectroscopy underline that nuclear quantum mechanical effects affect many areas of chemical and physical research. In contrast to standard quantum chemistry calculations, where the nuclei are treated classically, molecular quantum dynamics can cover quantum mechanical effects in their motion. Many examples, ranging from fundamental to applied problems, are known today that are impacted by nuclear quantum mechanical effects, including phenomena like tunneling, zero point energy effects, or non-adiabatic transitions. Being important to correctly understand many observations in chemical, organic and biological systems, or for the understanding of molecular spectroscopy, the range of applications covered in this book comprises broad areas of science: from astrophysics and the physics and chemistry of the atmosphere, over elementary processes in chemistry, to biological processes (such as the first steps of photosynthesis or vision). Nevertheless, many researchers refrain from entering this domain. The book "Molecular Quantum Dynamics" offers them an accessible introduction. Although the calculation of large systems still presents a challenge - despite the considerable power of modern computers - new strategies have been developed to extend the studies to systems of increasing size. Such strategies are presented after a brief overview of the historical background. Strong emphasis is put on an educational presentation of the fundamental concepts, so that the reader can inform himself about the most important concepts, like eigenstates, wave packets, quantum mechanical resonances, entanglement, etc. The chosen examples highlight that high-level experiments and theory need to work closely together. This book thus is a must-read both for researchers working experimentally or theoretically in the concerned fields, and generally for anyone interested in the exciting world of molecular quantum dynamics.

Intramolecular Charge Transfer

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Publisher : John Wiley & Sons
ISBN 13 : 3527801944
Total Pages : 257 pages
Book Rating : 4.5/5 (278 download)

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Book Synopsis Intramolecular Charge Transfer by : Ramprasad Misra

Download or read book Intramolecular Charge Transfer written by Ramprasad Misra and published by John Wiley & Sons. This book was released on 2018-02-27 with total page 257 pages. Available in PDF, EPUB and Kindle. Book excerpt: Bridging the gap between the multitude of advanced research articles and the knowledge newcomers to the field are looking for, this is a timely and comprehensive monograph covering the interdisciplinary topic of intramolecular charge transfer (ICT). The book not only covers the fundamentals and physico-chemical background of the ICT process, but also places a special emphasis on the latest experimental and theoretical studies that have been undertaken to understand this process and discusses key technological applications. After outlining the discovery of ICT molecules, the authors go on to discuss several important substance classes. They present the latest techniques for studying the underlying processes and show the interplay between charge transfer and the surrounding medium. Examples taken from nonlinear optics, viscosity and polarity sensors, and organic electronics testify to the vast range of applications. The result is a unique information source for experimentalists as well as theoreticians, from postgraduate students to researchers.

Nonlinear Hamiltonian Mechanics Applied to Molecular Dynamics

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Publisher : Springer
ISBN 13 : 3319099884
Total Pages : 165 pages
Book Rating : 4.3/5 (19 download)

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Book Synopsis Nonlinear Hamiltonian Mechanics Applied to Molecular Dynamics by : Stavros C. Farantos

Download or read book Nonlinear Hamiltonian Mechanics Applied to Molecular Dynamics written by Stavros C. Farantos and published by Springer. This book was released on 2014-09-22 with total page 165 pages. Available in PDF, EPUB and Kindle. Book excerpt: This brief presents numerical methods for describing and calculating invariant phase space structures, as well as solving the classical and quantum equations of motion for polyatomic molecules. Examples covered include simple model systems to realistic cases of molecules spectroscopically studied. Vibrationally excited and reacting molecules are nonlinear dynamical systems, and thus, nonlinear mechanics is the proper theory to elucidate molecular dynamics by investigating invariant structures in phase space. Intramolecular energy transfer, and the breaking and forming of a chemical bond have now found a rigorous explanation by studying phase space structures.

Theoretical and Computational Photochemistry

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Publisher : Elsevier
ISBN 13 : 0323972225
Total Pages : 520 pages
Book Rating : 4.3/5 (239 download)

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Book Synopsis Theoretical and Computational Photochemistry by : García Iriepa Cristina

Download or read book Theoretical and Computational Photochemistry written by García Iriepa Cristina and published by Elsevier. This book was released on 2023-04-21 with total page 520 pages. Available in PDF, EPUB and Kindle. Book excerpt: Theoretical and Computational Photochemistry: Fundamentals, Methods, Applications and Synergy with Experimental Approaches provides a comprehensive overview of photoactive systems and photochemical processes. After an introduction to photochemistry, the book discusses the key computational chemistry methods applied to the study of light-induced processes over the past decade, and further outlines recent research topics to which these methods have been applied. By discussing the synergy between experimental and computational data, the book highlights how theoretical studies could facilitate understanding experimental findings. This helpful guide is for both theoretical chemists and experimental photochemistry researchers interested in utilizing computational photochemistry methods for their own work. - Reviews the fundamentals of photochemistry, helping those new to the field in understanding key concepts - Provides detailed guidance and comparison of computational and theoretical methods, highlighting the suitability of each method for different case studies - Outlines current applications to encourage discussion of the synergy between experimental and computational data, and inspiring further application of these methods to other photochemical processes

Multiconfigurational Quantum Chemistry

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Publisher : John Wiley & Sons
ISBN 13 : 0470633468
Total Pages : 240 pages
Book Rating : 4.4/5 (76 download)

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Book Synopsis Multiconfigurational Quantum Chemistry by : Björn O. Roos

Download or read book Multiconfigurational Quantum Chemistry written by Björn O. Roos and published by John Wiley & Sons. This book was released on 2016-08-08 with total page 240 pages. Available in PDF, EPUB and Kindle. Book excerpt: The first book to aid in the understanding of multiconfigurational quantum chemistry, Multiconfigurational Quantum Chemistry demystifies a subject that has historically been considered difficult to learn. Accessible to any reader with a background in quantum mechanics and quantum chemistry, the book contains illustrative examples showing how these methods can be used in various areas of chemistry, such as chemical reactions in ground and excited states, transition metal and other heavy element systems. The authors detail the drawbacks and limitations of DFT and coupled-cluster based methods and offer alternative, wavefunction-based methods more suitable for smaller molecules.

Potential Energy Surfaces and Dynamics Calculations

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Publisher :
ISBN 13 :
Total Pages : pages
Book Rating : 4.:/5 (252 download)

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Book Synopsis Potential Energy Surfaces and Dynamics Calculations by : Donald G. Truhlar

Download or read book Potential Energy Surfaces and Dynamics Calculations written by Donald G. Truhlar and published by . This book was released on 1981 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt:

Topographies and Dynamics on Multidimensional Potential Energy Surfaces

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Publisher :
ISBN 13 :
Total Pages : 434 pages
Book Rating : 4.:/5 (81 download)

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Book Synopsis Topographies and Dynamics on Multidimensional Potential Energy Surfaces by : Keith Douglas Ball

Download or read book Topographies and Dynamics on Multidimensional Potential Energy Surfaces written by Keith Douglas Ball and published by . This book was released on 1998 with total page 434 pages. Available in PDF, EPUB and Kindle. Book excerpt: