Titlebook: Reaction and Molecular Dynamics; Proceedings of the E Antonio Laganà,Antonio Riganelli Conference proceedings 2000 Springer-Verlag Berlin H

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书目名称Reaction and Molecular Dynamics影响因子(影响力)




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书目名称Reaction and Molecular Dynamics被引频次学科排名




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Fitting Potential Energy Surfacesfitting and spline, Morse-spline, rotated Morse-spline, and reproducing kernel Hilbert space interpolation methods. The local methods include Shepard and moving least squares interpolation. Examples of the application of these methods to several triatomic reactive surfaces are discussed.

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Tutorial on Fitting of Potential Energy Surfacesnergy surfaces. In the third exercise the many-body expansion method is three-dimensional PES fora non-symmetric three-atom reaction. The applied tofita last exercise illustrates the useof bond order coordinatesto represent and develop potential energy functions. It also explains theconcept of many-process expansion.

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Multivalued Potential Energy Surfaces for Dynamics Studiesmple scheme to give spectroscopic accuracy to such functions is also highlighted. The focus is on methodological aspects although the case of H. is examined in detail. The complications in the computational treatment of nuclear dynamics in the adiabatic state basis through the geometric phase effect are also briefly addressed.

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Approximate Time Independent Methods for Polyatomic Reactionsery recent developments of it. These new developments are reviewed for the OH + H.reaction, where apparent discrepancies between coupled-states and standard .-shifting rate constants are resolved. I also present new expressions in the spirit of .-shifting for reactions that proceed via complex formation.

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Computational Reaction and Molecular Dynamics: from Simple Systems and Rigorous Methods to Large Syst has to be followed to design related computational procedures for a realistic modeling of chemical applications. The role played by innovative architectural trends of modern computing and by the impressive development of networking and hypermedia are also considered.