Methods In Reaction Dynamics

Author: W. Jakubetz
Editor: Springer Science & Business Media
ISBN: 3642565115
File Size: 18,48 MB
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Methods in Reaction Dynamics is a collection of lectures given at the 1999 Mariapfarr Workshop in Theoretical Chemistry. Arranged as a series of detailed reviews, it provides an overview of quantum mechanical techniques used to describe and simulate the dynamics and kinetics of elementary chemical reactions. The volume provides in-depth discussions of selected topics in Theoretical Chemistry, such as quantum methods in theoretical and computational reaction dynamics and kinetics; time-dependent, time-independent and mixed quantum-classical techniques. Some of the topics have not been reviewed before in detail.

Chemical Reaction Dynamics Using Semiclassical Methods

Author: Kathy Lynne Sorge
Editor:
ISBN:
File Size: 11,51 MB
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Semiclassical Methods In Chemical Reaction Dynamics

Author: Srihari Keshavamurthy
Editor:
ISBN:
File Size: 71,29 MB
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Theory Of Chemical Reaction Dynamics

Author: Antonio Laganà
Editor: Springer Science & Business Media
ISBN: 9781402020551
File Size: 53,98 MB
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Proceedings of the NATO Advanced Research Workshop, held in Balatonföldvár, Hungary, 8-12 June 2003

Studies Of Unimolecular And Bimolecular Reaction Dynamics Via The Molecular Beam Technique

Author: Michael Harvey Covinsky
Editor:
ISBN:
File Size: 56,67 MB
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Neural Networks In Chemical Reaction Dynamics

Author: Lionel Raff
Editor: OUP USA
ISBN: 0199765650
File Size: 60,45 MB
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This monograph presents recent advances in neural network (NN) approaches and applications to chemical reaction dynamics. Topics covered include: (i) the development of ab initio potential-energy surfaces (PES) for complex multichannel systems using modified novelty sampling and feedforward NNs; (ii) methods for sampling the configuration space of critical importance, such as trajectory and novelty sampling methods and gradient fitting methods; (iii) parametrization of interatomic potential functions using a genetic algorithm accelerated with a NN; (iv) parametrization of analytic interatomic potential functions using NNs; (v) self-starting methods for obtaining analytic PES from ab inito electronic structure calculations using direct dynamics; (vi) development of a novel method, namely, combined function derivative approximation (CFDA) for simultaneous fitting of a PES and its corresponding force fields using feedforward neural networks; (vii) development of generalized PES using many-body expansions, NNs, and moiety energy approximations; (viii) NN methods for data analysis, reaction probabilities, and statistical error reduction in chemical reaction dynamics; (ix) accurate prediction of higher-level electronic structure energies (e.g. MP4 or higher) for large databases using NNs, lower-level (Hartree-Fock) energies, and small subsets of the higher-energy database; and finally (x) illustrative examples of NN applications to chemical reaction dynamics of increasing complexity starting from simple near equilibrium structures (vibrational state studies) to more complex non-adiabatic reactions. The monograph is prepared by an interdisciplinary group of researchers working as a team for nearly two decades at Oklahoma State University, Stillwater, OK with expertise in gas phase reaction dynamics; neural networks; various aspects of MD and Monte Carlo (MC) simulations of nanometric cutting, tribology, and material properties at nanoscale; scaling laws from atomistic to continuum; and neural networks applications to chemical reaction dynamics. It is anticipated that this emerging field of NN in chemical reaction dynamics will play an increasingly important role in MD, MC, and quantum mechanical studies in the years to come.

Theory Of Chemical Reaction Dynamics

Author: Michael Baer
Editor: CRC
ISBN:
File Size: 50,69 MB
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Polyatomic Reaction Dynamics

Author: Beverly Ann Ruf
Editor:
ISBN:
File Size: 71,63 MB
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Chemical Reaction Dynamics And Potential Energy Surfaces For Hydrogen Transfer Reactions And Large Systems

Author: Jingzhi Pu
Editor:
ISBN:
File Size: 25,80 MB
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Pulse Field Ionization Studies Of Ion Molecule Reaction Dynamics And Photodissociation Dynamics Using The Third Generation Synchrotron Radiation

Author: Xiaonan Tang
Editor:
ISBN:
File Size: 48,69 MB
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Modeling Condensed Phase Reaction Dynamics

Author: Hakan Gunaydin
Editor:
ISBN:
File Size: 49,91 MB
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Quantum Theory Of Chemical Reaction Dynamics

Author: Meishan Zhao
Editor:
ISBN:
File Size: 46,53 MB
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Chemical Kinetics And Dynamics

Author: Jeffrey I. Steinfeld
Editor: Pearson College Division
ISBN:
File Size: 39,46 MB
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This text presents a balanced presentation of the macroscopic view of empirical kinetics and the microscopic molecular viewpoint of chemical dynamics. This second edition includes the latest information, as well as new topics such as heterogeneous reactions in atmospheric chemistry, reactant product imaging, and molecular dynamics of H + H2.

Reaction Dynamics Studies With Rovibrationally Selected Reagents

Author: Rong Zhang
Editor:
ISBN:
File Size: 13,96 MB
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Dye Laser And Chemical Laser Studies Of Chemical Reaction Dynamics

Author: Kammalathinna Virupaksha Reddy
Editor:
ISBN:
File Size: 50,40 MB
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Modern Methods For Multidimensional Dynamics Computations In Chemistry

Author: Donald Leo Thompson
Editor: World Scientific
ISBN: 9789810233426
File Size: 10,79 MB
Format: PDF
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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.

An Introduction To Chemical Kinetics

Author: Claire Vallance
Editor: Morgan & Claypool Publishers
ISBN: 1681746670
File Size: 14,72 MB
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The book is a short primer on chemical reaction rates based on a six-lecture first-year undergraduate course taught by the author at the University of Oxford. The book explores the various factors that determine how fast or slowly a chemical reaction proceeds and describes a variety of experimental methods for measuring reaction rates. The link between the reaction rate and the sequence of steps that makes up the reaction mechanism is also investigated. Chemical reaction rates is a core topic in all undergraduate chemistry courses.

Advanced Molecular Dynamics And Chemical Kinetics

Author: Gert Due Billing
Editor: Wiley-Interscience
ISBN:
File Size: 70,64 MB
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A comprehensive, in-depth presentation of theoretical underpinnings and mathematical techniques This is the first book of its kind to combine all the theories of molecular reaction dynamics and chemical kinetics in a single source. It provides a sophisticated treatment of the material that functions both as a professional reference and a high-level text for PhD and postdoctoral researchers. Advanced Molecular Dynamics and Chemical Kinetics offers exceptional, in-depth coverage and includes a complete discussion of the theoretical as well as mathematical presentation of techniques. It features relevant exercises as well as comprehensive coverage of: * Second Quantization * Semiclassical Theory * Quantum Theory of Reaction Rates * Feynman Path Integrals * Wavepacket Propagation and Grid Methods * Photodissociation * Molecular Properties of Solvated Molecules * Quantum Model for Electron Transfer * Electron Transfer Coupling Elements * Proton Transfer Reactions in Solution This is the ideal reference for seasoned professionals in molecular reaction dynamics as well as for younger researchers who may want to enter the field or simply wish to learn more about it. Also available: Introduction to Molecular Dynamics and Chemical Kinetics Gert D. Billing and Kurt V. Mikkelsen