Ebook: Reaction and Molecular Dynamics: Proceedings of the European School on Computational Chemistry, Perugia, Italy, July (1999)

The amazing growth of computational resources has made possible the modeling of complex chemical processes. To develop these models one needs to proceed from rigorous theoretical methods to approximate ones by exploiting the potential of innovative architectural features of modern concurrent processors. This book reviews some of the most advanced theoretical approaches in the field of molecular reaction dynamics in order to cope as rigorously as possible with the complexity of real systems.

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The amazing growth of computational resources has made possible the modeling of complex chemical processes. To develop these models one needs to proceed from rigorous theoretical methods to approximate ones by exploiting the potential of innovative architectural features of modern concurrent processors. This book reviews some of the most advanced theoretical approaches in the field of molecular reaction dynamics in order to cope as rigorously as possible with the complexity of real systems.
Content:
Front Matter....Pages I-XIV
Computational Reaction and Molecular Dynamics: from Simple Systems and Rigorous Methods to Large Systems and Approximate Methods....Pages 1-12
Front Matter....Pages 13-13
Fitting Potential Energy Surfaces....Pages 15-32
Multivalued Potential Energy Surfaces for Dynamics Studies....Pages 33-56
Distributed Approximating Functionals: a Robust, New Approach to Computational Chemistry and Physics....Pages 57-73
Time Dependent Quantum Approaches to Chemical Reactivity....Pages 74-87
Quantum Reactive Scattering for Three Particle Systems using Hyperspherical Coordinates....Pages 88-100
Approximate Time Independent Methods for Polyatomic Reactions....Pages 101-114
Quantum-Classical Methods....Pages 115-129
Direct Calculation of Reaction Rates....Pages 130-149
CAS-SCF and MM-VB Dynamics: Applications to Organic Photochemistry....Pages 150-155
Ab-Initio MD Calculations on Dynamics and Reactivity in Confined and Disordered Systems....Pages 156-167
Parallel Paradigms for Scientific Computing....Pages 168-181
Networking and Hypermedia in Chemistry....Pages 182-190
Front Matter....Pages 191-191
Tutorial on Fitting of Potential Energy Surfaces....Pages 193-208
Time-Dependent Techniques....Pages 209-221
The exact Computation of Reactive Cross Sections for Atom-Diatom Systems. The Hyperspherical Propagative Approach....Pages 222-241
A Quasiclassical Trajectory Study of Atom Diatom Reactions....Pages 242-256
Quantum-Classical Methods: a Quantum-Classical Approach to Diatom-Diatom Reactive Scattering and VV Energy Transfer....Pages 257-270
Front Matter....Pages 271-271
Quasiclassical Trajectory Study of the O(1D) + H2O ? 2OH, H + HO2 Reactions....Pages 273-278
Front Matter....Pages 279-285
A Quantum Model Hamiltonian to Study X + YCZ3 ? XY + CZ3 Reactions....Pages 271-271
Femtodynamics of Double Proton Transfer in 7-azaindole Dimer....Pages 286-290
A QCT Study of the F + CH4? HF + CH3 Reaction Dynamics under Thermal Conditions....Pages 291-294
Back Matter....Pages 295-298
....Pages 299-302