(EBook PDF) Unimolecular kinetics Parts 2 and 3 Collisional energy transfer and the master equation 1st edition by Struan Robertson 012816218X 9780128162187 full chapters

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ISBN-10 :  012816218X

ISBN-13 : 9780128162187

Author: Struan Robertson  

Unimolecular Kinetics: Part 2: Collisional Energy Transfer and the Master Equation, Volume 43 in Elsevier’s Comprehensive Molecular Kinetics series, addresses collision energy transfer and the effects it has on gas phase reactions, particularly at low gas density. Such systems include combustion, industrial gas phase processes and atmospheric/environmental processes. The book also discusses The Master Equation to give a good overview of the mechanics underpinning unimolecular kinetics. This new volume will be of interest to researchers investigating gas phase processes which involve unimolecular reactions and the related intermolecular reactions.

Unimolecular kinetics. Parts 2 and 3, Collisional energy transfer and the master equation 1st Table of contents:

Part 2: Collision Energy Transfer
Chapter 1: Experiments on collisional energy transfer
1. Introduction
2. Theory
2.1. Master equation
2.2. Energy transfer quantities
2.3. Steady-state unimolecular reactions
2.4. Time-dependent systems
2.4.1. Shock-wave excitation and reaction
2.4.2. Photoactivation
3. Major experiment categories
3.1. Thermal activation
3.1.1. Steady-state methods
3.1.1.1. “High pressure´´ bulb experiments
3.1.1.2. Pressure-dependent very low-pressure pyrolysis
3.1.2. Shock wave methods
3.1.2.1. Schlieren shock tube method
3.1.3. Energy transfer in shocks
3.2. Chemical activation
3.2.1. Chemical mechanisms
3.2.2. Energy distribution
3.2.3. Measured quantities and energy transfer
3.3. Photoactivation
3.3.1. Infrared multiphoton excitation
3.3.2. Photophysical radiationless electronic transitions
3.4. Time-resolved infrared fluorescence
3.4.1. Theory and calibration
3.4.2. Experimental methods
3.4.3. Vibrational deactivation
3.4.3.1. Average vibrational energy and energy transfer parameters
3.4.3.2. Corrections to infinite dilution
3.5. Ultraviolet absorption
3.5.1. Principles and calibration
3.5.2. Experimental methods
3.5.3. Vibrational deactivation
3.6. Kinetically controlled selective ionization
3.6.1. Principles and experimental techniques
3.6.2. Experimental details
3.6.3. Extraction of vibrational energy transfer parameters
3.7. Time-resolved tunable diode laser absorption spectroscopy
3.7.1. Principles and experimental techniques
3.7.2. Energy transfer categories and results
3.8. Crossed molecular beams
4. Some conclusions drawn from direct experiments
4.1. Collision frequency
4.2. Energy transfer mechanisms
4.3. Collision step-size distribution, P(E,E’)
5. Concluding remarks
References
Chapter 2: Quantum scattering theory for collisional energy transfer
1. Introduction
2. Methods
2.1. Time-independent quantum scattering methods
2.1.1. Coupled channel equations
2.1.2. Partial wave expansions
2.1.3. Decoupling approximations
2.2. Wavepackets
2.3. Energy transfer moments and energy transfer probability distribution
2.3.1. Time-independent methods
2.3.2. Time-dependent methods
3. Calculations of the state-resolved energy transfer properties
3.1. Energy transfer from water excited to up to 56kcalmol-1
3.1.1. Energy transfer cross sections
3.1.2. Thermal energy transfer rate coefficients
3.1.3. Absolute energy transfer probabilities
3.2. Collisional energy transfer from highly vibrationally excited NO2
3.3. Energy transfer from HCO to Ar
3.4. Energy transfer from vibrationally excited HCN
3.5. Quantum studies of collisional energy transfer from polyatomic molecules using reduced dimensio
3.5.1. Energy transfer involving low-frequency modes of aromatic molecules
3.5.2. Collisional excitation of torsional modes of amino acids, peptides, and proteins
4. Calculations in the high-energy regime
4.1. Energy transfer from highly excited CS2
4.2. Energy transfer from metastable states of O3
5. Conclusion
References
Chapter 3: Classical trajectory studies of collisional energy transfer
1. Introduction
2. Methods
2.1. The formalism of scattering methods and their connection to energy transfer probabilities
2.2. Calculation of energy transfer cross sections by classical trajectories
2.3. Monte Carlo methods in classical trajectory calculations
2.4. Classical description of the internal state of the collision partners and selection of initial
2.5. Final states of the collision partners and the energy transferred per collision
2.6. Solution of the classical equations of motion
2.7. Classical trajectory codes
2.8. Selection of the maximum impact parameter in energy transfer calculations
2.9. Calculation and fitting of energy transfer probabilities
2.10. Calculation and comparison of energy transfer moments
2.11. Setting of the zero of energy measurement in the excited molecule
2.12. Direct simulation of relaxation of ensembles
2.13. Intra- and intermolecular potential energy functions
2.14. Characterization of complex formation
3. Results of trajectory studies of individual excited molecule: Collider pairs
3.1. Energy transfer from highly excited triatomic molecules
3.1.1. Collisions of CS2 with mono- and polyatomic partners
3.1.2. Collisions of SO2 with Ar as well as H atoms
3.1.3. Collisional energy transfer from ozone excited above the dissociation limit
3.1.4. Energy transfer from highly vibrationally excited water molecules
3.2. Energy transfer from highly excited polyatomic molecules to atoms
3.2.1. Collisions of highly excited methane with rare gas partners
3.2.2. Collisions of CF3I with Ar
3.2.3. SF6 and rare gas atoms
3.2.4. Relaxation of benzene and hexafluorobenzene in a rare gas bath
3.2.5. Collisions of highly excited toluene with rare gas atoms
3.2.6. Azulene colliding with rare gas atoms
3.2.7. Pyrazine colliding with rare gas atoms
3.2.8. Energy transfer from aliphatic hydrocarbon molecules and radicals to rare gases
3.3. Energy transfer from highly excited polyatomic molecules to di- and polyatomic colliders
3.3.1. CH4 colliding with diatomic and polyatomic partners
3.3.2. C2-C8 aliphatic hydrocarbons colliding with diatomic partners
3.3.3. SF6 colliding with polyatomic partners
3.3.4. Energy transfer from highly excited aromatic hydrocarbons to a bath of thermal aromatic hydro
3.3.5. Collisions of highly excited pyrazine with CO, CO2 and thermal pyrazine
4. Energy transfer probability distributions
5. Many-body simulations of ensemble relaxation
6. Energy transfer in collision-induced dissociation
7. The mechanism of energy transfer
7.1. Gateway modes to energy transfer
7.2. Complex formation in inelastic collisions
7.3. V-V energy transfer
8. Summary and outlook
References
Chapter 4: Parametric models
1. Introduction
2. The exponential down model
3. Other models
3.1. The step ladder model
3.2. The Gaussian and biased random walk models
3.3. The ergodic collision model
3.4. Schwartz, Slawsky, and Herzfeld theory
4. Angular momentum conservation
References
Part 3: The Master Equation
Chapter 5: Foundations of the master equation
1. Introduction
2. The master equation
2.1. Stochastic processes
2.2. The forward equation
2.3. The backward equation
3. Unimolecular master equation
3.1. The energy transfer process
3.2. Specification of the model
3.3. Inclusion of chemical reaction
3.4. Solution of the master equation
3.5. Basis set expansion methods
3.6. Monte-Carlo methods
3.7. Angular momentum conservation
4. The diffusion equation
4.1. The Kramers-Moyal expansion
4.2. Diffusion and energy transfer
4.3. Drift-determined diffusion
4.4. Diffusion-reaction equation
4.5. Solution of the diffusion equation
5. Multiple well systems
5.1. Isomerization master equation
5.2. Forward and reverse rate coefficients
5.3. Bimolecular source terms
5.3.1. Steady-state methods
5.3.2. Linearization methods
5.3.3. Source methods
5.4. Complex systems
References
Chapter 6: Numerical methods
1. Introduction
1.1. Physical issues
1.2. Numerical issues
2. Unimolecular dissociation: The single-eigenvalue pseudo-steady-state rate constant
2.1. Nesbet’s method
2.2. The Nesbet method adapted to the ME problem
2.3. Other methods
3. Time-dependent evolution in unimolecular dissociation
3.1. Transient populations
3.2. Solving the eigenproblem
3.3. Other integration techniques
4. Isomerization reactions
4.1. Conceptualizing the discretized isomerization master equation
4.2. Implementation details
4.3. Solving the ME in the isomerization case
5. Time-dependent evolution in complex-forming bimolecular reactions
5.1. Linearized bimolecular channels
5.2. Irreversible product channels
5.3. Solving the ME
6. Scalable solutions to the full ME utilizing the diffusion approximation
6.1. Scalable linear system solves
6.2. Linear-scaling shift and invert lanczos and direct integration
7. Numerical solution of the two-dimensional master equation
8. Outlook
References
Chapter 7: Monte Carlo stochastic simulation of the master equation for unimolecular reaction system
1. Introduction
2. Stochastic methods
2.1. Stochastic simulation algorithm
2.2. SSA implementations
2.3. Random numbers
2.4. Speed-up
3. Master equation
3.1. Master equation for the vibrational quasicontinuum
3.2. Multiple species (wells) and multiple reaction channels
3.3. Hybrid master equation formulation
4. Processes
4.1. Reaction rate constants
4.1.1. Quantum RRK theory
4.1.2. Inverse Laplace transform method
4.1.3. RRKM theory
4.1.4. Angular momentum and RRKM k(E)s
4.1.5. Non-RRKM rate constants
4.1.6. Semiclassical transition state theory
4.2. Collisions
4.2.1. Frequency of inelastic collisions
4.2.2. Collision step-size distribution
4.2.3. Normalization
4.2.4. Monte Carlo selection of collision step size
4.3. Other processes
4.3.1. Spontaneous infrared emission
4.3.2. Infrared multiphoton pumping
4.3.3. Bimolecular reactions of an energized reactant
5. Initial conditions
5.1. Monte Carlo selection of initial energies
5.2. Initial energy distributions
5.2.1. Thermal activation
5.2.2. Single photon photoactivation
5.2.3. Chemical activation and recombination reactions
5.2.4. Other chemical excitation
6. Termination and output
6.1. Stochastic precision
6.2. Termination strategies
6.3. Binning time-dependent results
7. Steady-state solutions
7.1. Product distributions
7.2. Steady-state populations of intermediates
8. Example simulations
8.1. Isomerization and decomposition of alkyl free radicals
8.2. Shock-heated norbornene
8.3. Infrared radiative recombination
8.4. Ab initio SCTST/master equation simulations: HO+CO
9. Concluding remarks
References
Chapter 8: Steady-state master equation methods
1. Introduction
2. Steady-state master equation for association
3. SSME for dissociation
3.1. Steady-state/reservoir state method
3.2. Time-dependent reservoir population
3.3. Reservoir state only method
3.4. Steady-state only method
3.5. Application
4. Reversible equilibration: isomerization
4.1. The lindemann-type four-state model
4.2. Master equation for isomerization
4.3. SSME for thermal isomerization reactions
4.3.1. Irreversible isomerization
4.3.2. Reversible isomerization
4.4. Steady-state diagonal master equation
4.5. Application
5. Reversible equilibration: dissociation/association
5.1. Lindemann three-state model
5.2. Master equation formulation
5.3. Linearized master equation for relaxation
5.4. SSME for reversible association
5.5. Diagonal form of the nonlinear ssme
5.6. Application
5.7. Summary
6. Multiwell SSME
6.1. The multiwell SSME
6.1.1. Notation
6.1.2. General formulation
6.1.3. Irreversible systems
6.1.4. General solution
6.1.5. The rate equations
6.2. Example
7. Backward ME
7.1. Derivation of the backward ME
7.2. Solution of the backward ME
7.3. Steady-state backward ME
7.3.1. Mean reaction time
7.3.2. Reaction before exit
7.3.3. Deactivation before activation
7.3.4. Branching ratios

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