Potential Energy Surfaces and Dynamics Calculations: for Chemical Reactions and Molecular Energy Transfer

Front Matter....Pages i-xii
Overview of Unimolecular Dynamics....Pages 1-35
Effect of Potential Energy Surface Properties on Unimolecular Dynamics for a Model Alkyl Radical Dissociation Reaction: H-C-C → H + C=C....Pages 37-73
Vibrational Predissociation of van der Waals Molecules and Intermolecular Potential Energy Surfaces....Pages 75-101
Potential Surface Properties and Dynamics from Molecular Spectra: A Time-Dependent Picture....Pages 103-131
Calculation of Potential Energy Surfaces for HCO and HNO Using Many-Body Methods....Pages 133-167
Theoretical Studies on the Unimolecular Decomposition of Methanol....Pages 169-183
Potential Energy Surfaces in Excited States of Saturated Molecules....Pages 185-198
Interpolation of Multidimensional Potential Surfaces by Polynomial Roots....Pages 199-212
Classical Trajectory Studies of the Formation and Unimolecular Decay of Rare Gas Clusters....Pages 213-241
Potential Energy Characteristics for Chemical Reactions....Pages 243-264
Reaction Path Hamiltonian for Polyatomic Systems: Further Developments and Applications....Pages 265-286
Overview of Reactive Scattering....Pages 287-310
A Quasiclassical Trajectory Study of Product Rotational, Angular, and Projection Distributions in the OH + H 2 → H 2 O + H Reaction....Pages 311-328
Theoretical Studies of Selected Reactions in the Hydrogen-Oxygen System....Pages 329-357
Exact Quantum Reaction Probabilities for the Collinear O( 3 P) + H 2 Reaction on an Ab Initio and Diatomics-in-Molecules Potential Surface....Pages 359-373
Reactive Scattering Resonances and their Physical Interpretation: The Vibrational Structure of the Transition State....Pages 375-420
Quasiclassical Differential Cross Sections for Reactive Scattering of H + H 2 on Leps and Porter-Karplus Potential Surfaces....Pages 421-430
Reaction, Dissociation, and Energy Transfer as a Function of Initial State for H + H 2 on an Accurate Ab Initio Potential Energy Surface....Pages 431-473
Rate Constant Calculations for the H + H 2 and F + H 2 Reaction Systems within the Infinite-Order Sudden Approximation....Pages 475-493
Quantum Dynamics of the Three-Dimensional F + H 2 Reaction: Wavefunction Density Analysis....Pages 495-517
Potential Energy Surfaces for the H + HX (X = F, C1, Br, I) Abstraction and Exchange Reaction Channels Calculated by the Modified DIM Method....Pages 519-534
Potential Energy Surface and Cross Sections for the H − (D − ) + H 2 (D 2 , HD) Ion-Molecule Reactions....Pages 535-550
Reactions of the 1 D State of Oxygen and Carbon....Pages 551-586
Determination of the Bottleneck Regions of Potential Energy Surfaces for Atom Transfer Reactions by Variational Transition State Theory....Pages 587-637
Laser-Induced Nonadiabatic Collision Processes....Pages 639-652
Application of the Energy Minimization Method to a Search for the Transition State for the H 2 + D 2 Exchange Reaction....Pages 653-660
Theoretical Studies of Reactions at Transition Metal Centers....Pages 661-684
Overview of Non-Reactive Scattering....Pages 685-702
Scattering of Ions by Polyatomics and Solid Surfaces: Multicenter Short-Range Interactions....Pages 703-715
On CC and CS Descriptions of Phase-Sensitive Cross Sections: Computations for He + HCl....Pages 717-736
Rainbow Scattering in Inelastic Molecular Collisions....Pages 737-758
Effect of Laser Frequency on a Collision-Induced Radiative Process....Pages 759-769
Collisional Excitation of H 2 O by O-Atom Impact: Classical Dynamics on an Accurate Ab Initio Potential Energy Surface....Pages 771-803
Interaction Potentials for Gas-Surface Dynamics....Pages 805-816
Atom-Surface Potential Information from Low-Energy Atom-Surface Scattering....Pages 817-841
Classical Trajectory Studies of Kev Ions Interacting with Solid Surfaces....Pages 843-856
Back Matter....Pages 857-866