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Potential Energy Surfaces And Dynamics Of High Energy Materials
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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.
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.
Book Synopsis Properties of Chemically Interesting Potential Energy Surfaces by : Dietmar Heidrich
Download or read book Properties of Chemically Interesting Potential Energy Surfaces written by Dietmar Heidrich and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 193 pages. Available in PDF, EPUB and Kindle. Book excerpt: Contemporary chemical reaction theory is the characterization of Potential Energy Hypersurfaces (PES). The authors critically analyze chemically and mathematically suitable reaction path definitions. The book presents a simple mathematical analysis of stationary and critical points of the PES. It provides tools for studying chemical reactions by calculating reaction paths and related curves. A further aspect of the book is the dependence of PES properties on approximations used for the analysis. Recent quantum chemical calculations, particularly of single proton transfer processes, and experimental data are compared. The book addresses students and researchers in Theoretical Chemistry, Chemical Kinetics and related fields.
Download or read book Energetic Materials written by and published by Elsevier. This book was released on 2003-11-25 with total page 487 pages. Available in PDF, EPUB and Kindle. Book excerpt: This volume provides an overview of current research and recent advances in the area of energetic materials, focusing on decomposition, crystal and molecular properties. The contents and format reflect the fact that theory, experiment and computation are closely linked in this field. Since chemical decomposition is of fundamental importance in energetic performance, this volume begins with a survey of the decomposition processes of a variety of energetic compounds. This is followed by detailed studies of certain compounds and specific mechanisms, such as nitro/aci-nitro tautomerism. Chapter 6 covers the transition from decomposition to crystal properties, with molecular dynamics being the primary analytical tool. The next several chapters deal with different aspects of the crystalline state, again moving from the general to particular. There is also a discussion of methods for computing gas, liquid and solid phase heats of formation. Finally, the last portion of this volume looks at the potential of high-nitrogen molecules as energetic systems; this has been of considerable interest in recent years.Overall, this volume illustrates the progress that has been made in the field of energetic materials and some of the areas of current activity. It also indicates the challenges involved in characterizing and understanding the properties and behaviour of these compounds. The work is a unique state-of-the-art treatment of the subject, written by pre-eminent researchers in the field.- Overall emphasis is on theory and computation, presented in the context of relevant experimental work- Presents a unique state-of-the-art treatment of the subject- Contributors are preeminent researchers in the field
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.
Book Synopsis Potential Energy Surfaces by : Alexander F. Sax
Download or read book Potential Energy Surfaces written by Alexander F. Sax and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 242 pages. Available in PDF, EPUB and Kindle. Book excerpt: Potential Energy Surfaces is a collection of lectures given at the 1996 Mariapfarr Workshop in Theoretical Chemistry, organized by Alexander F. Sax. The Mariapfarr Workshops' aim is to discuss in-depth topics in Theoretical Chemistry. The target group of these workshops is graduate students and postdocs.
Book Synopsis Potential Energy Surfaces and Dynamics Calculations for Chemical Reactions and Molecular Energy Transfer by : DG Truhlar (ed)
Download or read book Potential Energy Surfaces and Dynamics Calculations for Chemical Reactions and Molecular Energy Transfer written by DG Truhlar (ed) and published by . This book was released on 1981 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Potential Energy Surfaces and Dynamics Calculations by : D. G. Truhlar
Download or read book Potential Energy Surfaces and Dynamics Calculations written by D. G. Truhlar and published by . This book was released on 1981 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Chemical Dynamics Studies of High Energy Density Materials by :
Download or read book Chemical Dynamics Studies of High Energy Density Materials written by and published by . This book was released on 1997 with total page 6 pages. Available in PDF, EPUB and Kindle. Book excerpt: The research performed with support by AFOSR (EPSCoR) grant F49620-92-J-0433 (Parent grants: F49620-92-L-0237; F49620-95-1-0310) for the period August 15, 1992 to August 14, 1996 is described. The research objective of this project was to develop theoretical models that can eventually be used for simulations of reactions in solids. The chemical emphasis was on the energetic molecule NTO (5-nitro-2,4-dihydro-3H-1,2,4-triazol-5-one). We carried out a study of the structure and vibrational spectra of the NTO molecule in the gas and solid phases. This work was done in a collaboration with Professor Charles Wight's experimental group (University of Utah). Ab initio quantum mechanical calculations and measured infrared spectra were used to develop potential energy surfaces (valence force fields) for equilibrium NTO in isolation and in a solid phase.
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:
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.
Book Synopsis Potential Energy Surfaces by : K. P. Lawley
Download or read book Potential Energy Surfaces written by K. P. Lawley and published by John Wiley & Sons. This book was released on 2009-09-08 with total page 618 pages. Available in PDF, EPUB and Kindle. Book excerpt: Shows the diversity and sophistication of present knowledge of molecular collisions and the forces that govern their outcome, examining major aspects from the point of view of the potential surface. Covers such topics as angle dependent potentials, vibranic coupling, and branching ratios in simple atomic reactions.
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:
Book Synopsis Potential Energy Hypersurfaces by : Paul G. Mezey
Download or read book Potential Energy Hypersurfaces written by Paul G. Mezey and published by Elsevier Publishing Company. This book was released on 1987 with total page 564 pages. Available in PDF, EPUB and Kindle. Book excerpt: The importance of the potential surface model has led naturally to a large number of studies on the subject, where the emphasis has usually been placed on lower dimensional problems, such as the reaction dynamics of diatomic to four-atom systems, or conformational problems restricted to few internal rotations. The purposes and methods of this book are, however, somewhat different from those of most studies on potential surface problems. The emphasis here is placed on those fundamental properties of potential energy hypersurfaces that are general for higher dimensions, that is, for larger molecules. The study of these properties requires some of the tools of global analysis that are not among the routine mathematical techniques of quantum chemists: topology, homotopy, and homology. This book provides the reader with an introduction to the fundamentals and to some of the more recent developments in the theory of potential energy hypersurfaces. The text is fairly self-contained. It requires no previous mathematical knowledge from the reader beyond that needed in an undergraduate quantum chemistry course.
Book Synopsis Scientific and Technical Aerospace Reports by :
Download or read book Scientific and Technical Aerospace Reports written by and published by . This book was released on 1994 with total page 652 pages. Available in PDF, EPUB and Kindle. Book excerpt: Lists citations with abstracts for aerospace related reports obtained from world wide sources and announces documents that have recently been entered into the NASA Scientific and Technical Information Database.
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.
Download or read book Potential energy surfaces written by and published by . This book was released on 1977 with total page 351 pages. Available in PDF, EPUB and Kindle. Book excerpt:
