Supercomputer Algorithms for Reactivity, Dynamics and Kinetics of Small Molecules
Springer (Verlag)
978-94-010-6915-1 (ISBN)
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.
Reihe/Serie | NATO Science Series C ; 277 |
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Zusatzinfo | 452 p. |
Verlagsort | Dordrecht |
Sprache | englisch |
Maße | 170 x 244 mm |
Themenwelt | Sachbuch/Ratgeber ► Natur / Technik ► Garten |
Naturwissenschaften ► Chemie ► Physikalische Chemie | |
Naturwissenschaften ► Physik / Astronomie ► Mechanik | |
ISBN-10 | 94-010-6915-8 / 9401069158 |
ISBN-13 | 978-94-010-6915-1 / 9789401069151 |
Zustand | Neuware |
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