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Produktbild: Supercomputer Algorithms for Reactivity, Dynamics and Kinetics of Small Molecules
Band 277

Supercomputer Algorithms for Reactivity, Dynamics and Kinetics of Small Molecules

Aus der Reihe Nato Science Series C:

82,99 €

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Beschreibung

Produktdetails

Einband

Gebundene Ausgabe

Erscheinungsdatum

30.06.1989

Herausgeber

Antonio Laganà

Verlag

Springer Netherland

Seitenzahl

452

Gewicht

950 g

Auflage

1989 edition

Sprache

Englisch

ISBN

978-0-7923-0226-1

Beschreibung

Produktdetails

Einband

Gebundene Ausgabe

Erscheinungsdatum

30.06.1989

Herausgeber

Antonio Laganà

Verlag

Springer Netherland

Seitenzahl

452

Gewicht

950 g

Auflage

1989 edition

Sprache

Englisch

ISBN

978-0-7923-0226-1

Herstelleradresse

Libri GmbH
Europaallee 1
36244 Bad Hersfeld
DE

Email: gpsr@libri.de

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  • Produktbild: Supercomputer Algorithms for Reactivity, Dynamics and Kinetics of Small Molecules
  • Recent Advances in Electronic Structure Theory and their Influence on the Accuracy of Ab initio Potential Energy Surfaces.- Modern Electronic Structure Calculations: The Accurate Prediction of Spectroscopic Band Origins.- Potential Energy Surfaces of Several Elementary Chemical Reactions.- Calculation and Characterization of Reaction Valleys for Chemical Reactions.- Computed Potential Energy Surfaces for Chemical Reactions.- An Ab initio Study on the Coordination of Formaldehyde, Carbon Dioxide, Dinitrogen and Related Molecules to Iron(0) and Nickel(0) Fragments.- Kinetic Paths from the Hyperspherical Perspective: Ab initio Potential Energy Surface for the O(3P)+H2 Reaction.- Exact Quantum Results for Reactive Scattering Using Hyperspherical (APH) Coordinates.- Computational Strategies and Improvements in the Linear Algebraic Variational Approach to Rearrangement Scattering.- How Variational Methods in Scattering Theory Work.- Quantum Dynamics of Small Systems Using Discrete Variable Representations.- Finite Element Calculations of Scattering Matrices for Atom-Diatom Reactive Collisions. Experiences on an Alliant FX/8.- Investigations with the Finite Element Method. The Collinear H + H2, F + H2 and Ne + H2+ Reactions.- Calculation of Multichannel Eigenvalues and Resonances.- Accurate Determination of Polyatomic Infrared Spectra.- The Calculation of Ro-Vibrational Spectra Using Supercomputers.- Approximate Quantum Techniques for Atom Diatom Reactions.- Approximate Quantum Mechanical Calculations on Molecular Energy Transfer and Predissociation.- Temperature-Dependent Rate Constants for Ion-Dipole Reactions: C+(2P) + HCl(X1?+).- Classical Path Approach to Inelastic and Reactive Scattering.- Intramolecular Energy Transfer in HC and HO Overtone Excited Molecules.- Classical Trajectory Studies of Gas Phase Reaction Dynamics and Kinetics Using Ab initio Potential Energy Surfaces.- Quasiclassical Calculations for Alkali and Alkaline Earth + Hydrogen Halide Chemical Reactions Using Supercomputers.- Dynamics of the Light Atom Transfer Reaction: Cl + HCl ? ClH + Cl.- The Modeling of Complex Gas Phase Reactions: From Expert Systems to Supercomputers.