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Advances in Chemical Physics.
| Clasificación: | Libro Electrónico |
|---|---|
| Autor principal: | |
| Otros Autores: | , |
| Formato: | Electrónico eBook |
| Idioma: | Inglés |
| Publicado: |
Newark :
John Wiley & Sons, Incorporated,
2018.
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| Colección: | Advances in Chemical Physics Ser.
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| Temas: | |
| Acceso en línea: | Texto completo |
Tabla de Contenidos:
- Intro; Title Page; Copyright; Editorial Board; Table of Contents; List of Contributors Volume 163; Foreword; Preface to the Series; Chapter 1: Applications of Quantum Statistical Methods to the Treatment of Collisions; I. Introduction; II. Quantum Statistical Theory; III. Fine-Structure Branching in Reactive O(1D) + H2 Dynamics; IV. Inelastic OH + H Collisions; V. OH + O Reaction and Vibrational Relaxation; VI. Inelastic Collisions of the CH Radical; VII. H + O2 Transport Properties; VIII. Conclusion; Acknowledgments; References.
- Chapter 2: Quantum Dynamics in Photodetachment of Polyatomic AnionsI. Introduction; II. Potential Energy Surfaces; III. Quantum Dynamics; IV. Systems; V. Conclusions; Acknowledgments; References; Chapter 3: Recent Advances in Quantum Dynamics Studies of Gas-Surface Reactions; I. Introduction; II. Theoretical Methods; III. Potential Energy Surface; IV. Site-Averaged Approximation; V. Applications; VI. Conclusions; Acknowledgments; References; Chapter 4: Quantum Scattering and Semiclassical Transition State Theory Calculations on Chemical Reactions of Polyatomic Molecules in Reduced Dimensions.
- I. IntroductionII. Quantum Scattering Calculations on Polyatomic Reactions in Reduced Dimensions; III. Semiclassical Transition State Theory; IV. Conclusions; Personal Note on John Light (David Clary); Acknowledgements; References; Chapter 5: Adiabatic Switching Applied to the Vibrations of syn-CH3CHOO and Implications for "Zero-Point Leak" and Isomerization in Quasiclassical Trajectory Calculations; I. Introduction; II. Theory and Computational Details; III. Results and Discussion; IV. Summary and Conclusions; Acknowledgments; References.
- Chapter 6: Inelastic Charge-Transfer Dynamics in Donor-Bridge-Acceptor Systems Using Optimal ModesI. Introduction; II. Theoretical Approach; III. Inelastic Electronic Coupling in Donor-Bridge-Acceptor Complexes; IV. Discussion; Acknowledgments; References; Chapter 7: Coupled Translation-Rotation Dynamics of H2 and H2O Inside C60: Rigorous Quantum Treatment; I. Introduction; II. H2@C60; III. H2O@C60; IV. Conclusions and future prospects; Acknowledgments; References; Chapter 8: Using Iterative Eigensolvers to Compute Vibrational Spectra; I. Introduction; II. Direct-Product Basis Sets.
- III. Using a Direct-Product Basis Set to Solve the Schroedinger EquationIV. Using a DVR to Make a Contracted Basis; V. Using Pruning to Reduce Both Basis and Grid Size; VI. Conclusion; Acknowledgments; References; Chapter 9: Large Scale Exact Quantum Dynamics Calculations: Using Phase Space to Truncate the Basis Effectively; I. Introduction; II. Background and Theory; III. New Results and Discussion; IV. Summary and Conclusions; Acknowledgments; References; Chapter 10: Phase-Space Versus Coordinate-Space Methods: Prognosis for Large Quantum Calculations; I. Introduction.