Energy Calculations for Simple Molecular Systems PDF Download

Author: D. M. Duparc
Publisher:
ISBN:
Category :
Languages : en
Pages :

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Author: A. Polian
Publisher: Springer
ISBN:
Category : Science
Languages : en
Pages : 536

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Author: Gwendolyn Pitman Raine
Publisher:
ISBN:
Category :
Languages : en
Pages : 190

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Author: Christophe Chipot
Publisher: Springer Science & Business Media
ISBN: 3540384472
Category : Language Arts & Disciplines
Languages : en
Pages : 528

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Book Description
Free energy constitutes the most important thermodynamic quantity to understand how chemical species recognize each other, associate or react. Examples of problems in which knowledge of the underlying free energy behaviour is required, include conformational equilibria and molecular association, partitioning between immiscible liquids, receptor-drug interaction, protein-protein and protein-DNA association, and protein stability. This volume sets out to present a coherent and comprehensive account of the concepts that underlie different approaches devised for the determination of free energies. The reader will gain the necessary insight into the theoretical and computational foundations of the subject and will be presented with relevant applications from molecular-level modelling and simulations of chemical and biological systems. Both formally accurate and approximate methods are covered using both classical and quantum mechanical descriptions. A central theme of the book is that the wide variety of free energy calculation techniques available today can be understood as different implementations of a few basic principles. The book is aimed at a broad readership of graduate students and researchers having a background in chemistry, physics, engineering and physical biology.

Author: André Tramer
Publisher: Springer Science & Business Media
ISBN: 354026566X
Category : Science
Languages : en
Pages : 202

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Book Description
Energy Dissipation in Molecular Systems analyzes experimental data on the redistribution and dissipation of energy injected into molecular systems by radiation or charged particles. These processes, competing with such practically important relaxation channels as chemical reaction or stimulated emission (laser action), are the primary focus in this monograph. Among other topics, the book treats vibrational redistribution and electronic relaxation in isolated molecules and the effects of inter-molecular interactions (collisions, complex formation, solvent effects) on the relaxation paths. Primary photo-chemical processes (such as isomerization, proton or hydrogen-atom transfer, electron transfer and ionization) are also treated as particular cases of vibrational or electronic relaxation. Only a basic knowledge of quantum mechanics and spectroscopy is assumed and calculations are kept to a strict minimum, making the book more accessible to students.

Author: Volkhard May
Publisher: John Wiley & Sons
ISBN: 3527339787
Category : Science
Languages : en
Pages : 549

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Book Description
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.

Author: Lev N. Lupichev
Publisher: Springer
ISBN: 3319081950
Category : Science
Languages : en
Pages : 337

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Synergetics is the quantitative study of multicomponent systems that exhibit nonlinear dynamics and cooperativity. This book specifically considers basic models of the nonlinear dynamics of molecular systems and discusses relevant applications in biological physics and the polymer sciences. Emphasis is placed on specific solutions to the dynamical equations that correspond to the coherent formation of spatial-temporal structures, such as solitons, kinks and breathers, in particular. The emergence of these patterns in molecular structures provides a variety of information on their structural properties and plays a significant part in energy transfer processes, topological defects, dislocations, and related structure transitions. Real media, in which solitons take the form of solitary waves, are also considered. In this context, the formation of nonlinear waves in a continuous medium described by nonlinear equations is associated with spontaneous breaking of the local symmetry of the homogeneous system, which produces a range of interesting phenomena. A particular feature of this text is its combination of analytic and computational strategies to tackle difficult nonlinear problems at the molecular level of matter.

Author: Jeffrey Anthony Kempe
Publisher: National Library of Canada = Bibliothèque nationale du Canada
ISBN: 9780612285958
Category : Hydrogen ions
Languages : en
Pages : 112

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Book Description
For all but the simplest systems, analytic solutions to the Hamiltonian equations of molecular systems do not exist. We must then turn to computational techniques to solve for the energies and wavefunctions of these systems. Configuration Interaction leads, in general, to calculations that involve simple integrals which can be obtained analytically, but is plagued by convergence problems. Other methods use multi-centered integrals (gaussians) as the basis function. These are easy to implement, but show how convergence due to poor asymptotic behavior. In this thesis I propose using Configuration Interaction to perform molecular calculations; but, using a modified basis set to address the problems with convergence. The test bed chosen for this new approach is the Hydrogen molecular ion in the Born-Oppenheimer approximation. This is an ideal system to test these ideas as it can be solved analytically, and values for the ground state energy are known to high precision. Using these methods, a calculated ground state energy of $-$0.602 634 (2) a.u. has been achieved. This is a much more accurate result than CI could achieve (the best value was $-$0.602 (3) a.u.). This accuracy permits the direct, non-perturbative simultaneous calculation of the electronic, vibrational, and rotational spectra.

Author: Donald Truhlar
Publisher: Springer Science & Business Media
ISBN: 1475717350
Category : Science
Languages : en
Pages : 859

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Book Description
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.

Author: Martin J. Field
Publisher: Cambridge University Press
ISBN: 9780521581295
Category : Science
Languages : en
Pages : 346

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Book Description
Advanced text on computer modelling in chemistry and physics.