Ebook: Supercomputer Algorithms for Reactivity, Dynamics and Kinetics of Small Molecules

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Content:
Front Matter....Pages i-ix
Recent Advances in Electronic Structure Theory and Their Influence on the Accuracy of Ab initio Potential Energy Surfaces....Pages 1-21
Modern Electronic Structure Calculations: The Accurate Prediction of Spectroscopic Band Origins....Pages 23-36
Potential Energy Surfaces of Several Elementary Chemical Reactions....Pages 37-56
Calculation and Characterization of Reaction Valleys for Chemical Reactions....Pages 57-71
Computed Potential Energy Surfaces for Chemical Reactions....Pages 73-83
An Ab Initio Study on the Coordination of Formaldehyde, Carbon Dioxide, Dinitrogen, and Related Molecules to Iron(0) and Nickel(0) Fragments....Pages 85-94
Exact Quantum Results for Reactive Scattering using Hyperspherical (APH) Coordinates....Pages 95-103
Computational Strategies and Improvements in the Linear Algebraic Variational Approach to Rearrangement Scattering....Pages 105-129
How Variational Methods in Scattering Theory Work....Pages 131-168
Quantum Dynamics of Small Systems using Discrete Variable Representations....Pages 169-185
Finite Element Calculations of Scattering Matrices for Atom-Diatom Reactive Collisions. Experiences on an Alliant FX/8....Pages 187-213
Calculation of Multichannel Eigenvalues and Resonances....Pages 215-221
Accurate Determination of Polyatomic Infrared Spectra....Pages 223-233
The Calculation of Ro-Vibrational Spectra Using Supercomputers....Pages 235-249
Approximate Quantum Techniques for Atom Diatom Reactions....Pages 251-259
Approximate Quantum Mechanical Calculations on Molecular Energy Transfer and Predissociation....Pages 261-270
Temperature-Dependent Rate Constants for Ion-Dipole Reactions: C+(2P) + HCl(X 1?+)....Pages 271-294
Classical Path Approach to Inelastic and Reactive Scattering....Pages 295-325
Intramolecular Energy Transfer in HC and HO Overtone Excited Molecules....Pages 327-338
Classical Trajectory Studies of Gas Phase Reaction Dynamics and Kinetics Using Ab initio Potential Energy Surfaces....Pages 339-356
Quasiclassical Calculations for Alkali and Alkaline Earth + Hydrogen Halide Chemical Reactions Using Supercomputers....Pages 357-366
Dynamics of the Atom Transfer Reaction: Cl+HCl?ClH+Cl....Pages 367-382
The Modelling of Complex Gas Phase Reactions: From Expert Systems to Supercomputers....Pages 383-393
Back Matter....Pages 395-411
....Pages 413-432