Topic
Reaction dynamics
About: Reaction dynamics is a research topic. Over the lifetime, 1948 publications have been published within this topic receiving 65348 citations.
Papers published on a yearly basis
1 / 2
Papers
Book•
1 Jan 2006
TL;DR: In this paper, the authors discuss the properties of gases and their properties in terms of the first law of gases, the second law, the third law, and the first and second laws of gases.
Abstract: PART 1. EQUILIBRIUM 1. The properties of gases 2. The first law 3. The second law 4. Physical transformations of pure substances 5. Simple mixtures 6. Phase diagrams 7. Chemical equilibrium PART 2. STRUCTURE 8. Quantum theory: introduction and principles 9. Quantum theory: techniques and applications 10. Atomic structure and atomic spectra 11. Molecular orbitals for polyatomic systems 12. Molecular symmetry 13. Spectroscopy 1: rotational and vibrational spectra 14. Spectroscopy 2: electronic transitions 15. Spectroscopy 3: magnetic resonance 16. Statistical thermodynamics: the concepts 17. Statistical thermodynamics: the machinery 18. Molecular interactions 19. Materials 1: Macromolecules and aggregates 20. Materials 2: The solid state PART 3. CHANGE 21. Molecules in motion 22. The rates of chemical reactions 23. The kinetics of complex reactions 24. Molecular reaction dynamics 25. Processes at solid surfaces DATA SECTION ANSWERS TO EXERCISES ANSWERS TO PROBLEMS INDEX
2,614 citations
TL;DR: In this paper, the stable states picture (SSP) was used to derive the time correlation function (tcf) for the rate constant κ for a wide variety of gas and solution phase reaction models.
Abstract: The time correlation function (tcf) formulas for rate constants κ derived via the stable states picture (SSP) of chemical reactions are applied to a wide variety (a–d) of gas and solution phase reactionmodels. (a) For gas phase bimolecular reactions, we show that the flux tcf governing κ corresponds to standard numerical trajectory calculation methods. Alternate formulas for κ are derived which focus on saddle point surfaces, thus increasing computational efficiency. Advantages of the SSP formulas for κ are discussed. (b) For gas phase unimolecular reactions, simple results for κ are found in both the strong and weak coupling collision limits; the often ignored role of product stabilization is exposed for reversible isomerizations. The SSP results correct some standard weak coupling rate constant results by as much as 50%. (c) For barrier crossing reactions in solution, we evaluate κ for a generalized (non‐Markovian) Langevin description of the dynamics. For several realistic models of time dependent friction, κ differs dramatically from the popular Kramers constant friction predictions; this has important implications for the validity of transition state theory. (d) For solutionreactions heavily influenced by spatial diffusion, we show that the SSP isolates short range reaction dynamics of interest and includes important barrier region effects in structural isomerizations often missed in standard descriptions.
1,336 citations
Book•
1 Jan 1997
TL;DR: The Dawn of Quantum Theory Classical Wave Equation Schrodinger Equation Principles of Quantum Mechanics Harmonic Oscillator and Rigid Rotator Hydrogen Atom Approximation Methods Multielectron Atoms Chemical Bond Bonding in Polyatomic Molecules Computational Quantum Chemistry Group Theory Molecular Spectroscopy NMR Spectrographs, Lasers, Laser Spectrograms, and Photochemistry Properties of Gases Boltzmann Factor and Partition Functions Partial Functions and Ideal Gases First Law of Thermodynamics Entropy and the Second Law Entropy.
Abstract: The Dawn of Quantum Theory Classical Wave Equation Schrodinger Equation Principles of Quantum Mechanics Harmonic Oscillator and Rigid Rotator Hydrogen Atom Approximation Methods Multielectron Atoms Chemical Bond Bonding in Polyatomic Molecules Computational Quantum Chemistry Group Theory Molecular Spectroscopy NMR Spectroscopy Lasers, Laser Spectroscopy, and Photochemistry Properties of Gases Boltzmann Factor and Partition Functions Partial Functions and Ideal Gases First Law of Thermodynamics Entropy and the Second Law Entropy and the Third Law Helmholtz and Gibbs Energies Phase Equilibria Chemical Equilibrium Kinetic Theory of Gases Chemical Kinetics: Rate Laws Chemical Kinetics: Reaction Mechanisms Gas-Phase Reaction Dynamics Solids and Surface Chemistry
1,137 citations
1,077 citations
Related Topics (5)
Performance Metrics
| Year | Papers |
|---|---|
| 2025 | 19 |
| 2024 | 18 |
| 2023 | 29 |
| 2022 | 77 |
| 2021 | 62 |
| 2020 | 57 |