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Molecular Reaction Dynamics.

By: Publisher: Cambridge : Cambridge University Press, 2005Copyright date: ©2005Description: 1 online resource (570 pages)Content type:
  • text
Media type:
  • computer
Carrier type:
  • online resource
ISBN:
  • 9780511196393
Subject(s): Genre/Form: Additional physical formats: Print version:: Molecular Reaction DynamicsDDC classification:
  • 541/.394
LOC classification:
  • QD461 -- .L66 2005eb
Online resources:
Contents:
Cover -- Half-title -- Title -- Copyright -- Dedication -- Contents -- Preface -- Acknowledgments -- Chapter 1 Understanding chemical reactions at the molecular level -- 1.1 What is molecular reaction dynamics? -- 1.1.1 Much of chemistry is local: from the elementary act to complex systems -- 1.2 An example: energy disposal in an exoergic chemical reaction -- 1.2.1 Distribution of products' energy states -- 1.2.2 Simple view of products' energy disposal: the spectator -- 1.2.3 Products' angular distribution -- 1.2.4 From specific energy disposal to the mode-selective control of chemical reactions -- 1.2.5 The experiment -- 1.2.6 Launching the system in the transition state region: the first steps toward control -- 1.2.7 The steric requirements of chemical reactions -- 1.2.7.1 Abstraction vs. insertion -- 1.2.8 The time scales of the chemical change -- 1.2.9 Reaction dynamics in solution and on surfaces -- *1.2.9.1 Chaos and spatiotemporal pattern formation -- 1.2.10 The road ahead -- Appendix: Units -- Problems -- Notes -- Chapter 2 Molecular collisions -- 2.1 Molecules have a finite size -- 2.1.1 Direct determination of the mean free path by a scattering experiment -- 2.1.2 Quantitative analysis of the scattering experiment -- *2.1.3 The mean free path and the probability of a collision -- 2.1.4 The collision cross-section -- 2.1.5 The rate of molecular collisions -- 2.1.6 Molecules as hard spheres -- 2.1.7 Realistic short-range repulsion -- 2.1.8 Toward realistic interatomic potentials -- 2.1.9 Simplistic approach to long-range interatomic and intermolecular forces -- 2.1.10 Sources of interaction potentials -- *2.1.10.1 Deviations from ideal gas behavior and intermolecular forces -- *2.1.10.2 Potential curves from beam scattering -- 2.1.11 On to collision dynamics -- On to collision dynamics -- 2.2 The approach motion of molecules.
2.2.1 The classical trajectory and the impact parameter -- 2.2.2 The centrifugal barrier and the effective potential -- 2.2.2.1 The distance of closest approach -- 2.2.3 On the centrifugal force -- 2.2.4 The micro view of the cross-section -- *2.2.4.1 On controlling the impact parameter -- 2.2.5 Qualitative examination of the deflection function -- 2.2.6 Rainbow scattering and the quantum mechanical interference of different trajectories -- *2.2.7 The center-of-mass system -- *2.2.7.1 Kinematics in the center-of-mass system -- *2.2.7.2 Kinematics in velocity space: the Newton diagram -- Problems -- Notes -- Chapter 3 Introduction to reactive molecular collisions -- 3.1 The Rate and cross-section of chemical reactions -- 3.1.1 The thermal reaction rate constant -- 3.1.2 The reaction cross-section - a macroscopic view -- 3.1.2.1 The energy threshold of reaction -- 3.1.2.2 Translational energy requirements of chemical reactions On the basis of the translational energy requirements of chemical reactions we can thus make the following… -- 3.1.2.3 The temperature dependence of the reaction rate constant -- 3.1.2.4 The Tolman interpretation of the activation energy: the reactive reactants -- 3.A Appendix: Reaction rate under non-equilibrium conditions -- 3.2 Two-body microscopic dynamics of reactive collisions -- 3.2.1 The opacity function -- 3.2.2 The microscopic view of the reaction cross-section -- 3.2.3 A simple opacity function -- 3.2.4 The harpoon mechanism -- 3.2.4.1 A modern variation on an old theme: excimer lasers -- 3.2.4.2 Hardness and electronegativity -- *3.2.4.3 Dynamics in condensed phases: a simple application of curve crossing -- 3.2.5 The centrifugal barrier to reaction -- 3.2.5.1 Computing the capture cross-section for reactions with no energy threshold -- 3.2.6 Reactions with an energy threshold -- 3.2.7 The steric factor.
*3.2.7.1 A simple model of steric requirements: the cone of acceptance -- *3.2.7.2 The cone of acceptance can depend on energy and on the impact parameter -- 3.2.7.3 Steric hindrance -- 3.2.8 Two aspects of scattering -- 3.B Appendix: Dynamics in strong laser fields - a curve-crossing picture -- Problems -- Notes -- Chapter 4 Scattering as a probe of collision dynamics -- 4.1 Classical scattering of structureless particles -- 4.1.1 Conservation of angular momentum -- 4.1.2 The angle of deflection -- 4.1.3 The deflection function for hard spheres and for realistic potentials -- 4.1.4 Angular distribution in the c.m. system: the differential cross-section -- 4.2 Elastic scattering as a probe of the interaction potential -- 4.2.1 Scattering as a probe of the potential -- 4.2.2 The angle of deflection as a measure of the potential -- *4.2.2.1. The energy and impact parameter dependence of the angle of deflection -- 4.2.3 The quantitative route from the potential to the deflection function -- 4.2.4 The total cross-section and the glory effect -- 4.2.5 Rainbow scattering as a probe of the potential well -- 4.3 Elements of quantal scattering theory -- 4.3.1 Essential quantum mechanics: the superposition principle -- 4.3.2 The quantum mechanical approach to elastic scattering -- 4.3.3 The scattering amplitude -- 4.3.4 The cross-section and the random phase approximation -- 4.3.5 Time delay and resonances -- 4.3.6 Low-energy collisions: classical orbiting and quantal resonances -- 4.4 Angular distribution for reactive molecular collisions -- 4.4.1 The angular distribution as a probe of direct vs. compound collisions -- 4.4.2 Direct reactions: forward vs. backward scattering -- 4.4.3 Scattering in direct reactions -- *4.4.4 Information gained from non-reactive scattering -- 4.4.5 Summary -- 4.4.6 On to polyatomics -- Problems -- Notes.
Chapter 5 Introduction to polyatomic dynamics -- 5.0.1 The Born-Oppenheimer separation: a caveat -- 5.1 Potential energy functions and chemical reactions -- 5.1.1 Potential energy surfaces -- 5.1.2 The reaction path -- *5.1.2.1 Input from spectroscopy of large-amplitude motions -- 5.1.3 Semi-empirical potential surfaces -- 5.1.3.1 The conical intersection for the LEP(S) potential -- 5.1.4 The Evans-Polanyi model -- 5.1.5 The cone of acceptance: qualitative considerations -- *5.1.5.1 From structure to reactivity: on orbital steering -- 5.1.6 The steric effect: the polar map representation -- 5.1.7 Stable and unstable polyatomics -- 5.1.8 Collision-induced dissociation -- 5.1.9 On to energy requirements and energy disposal of chemical reactions -- 5.2 The classical trajectory approach to reaction dynamics -- 5.2.1 From the potential surface to the dynamics -- 5.2.2 The need for averaging trajectory results -- *5.2.2.1 Chaos and longer time evolution of the quasi-classical trajectory method -- 5.A Appendix: Monte Carlo sampling -- *5.A.1 An example of Monte Carlo sampling -- 5.3 Energy and dynamics of the chemical change -- 5.3.1 Energy disposal in direct exoergic reactions -- 5.3.2 Energy requirements for reactions with a barrier -- 5.3.3 Direct vs. compound collisions -- 5.3.3.1 Complex mode trajectories and unimolecular reactions -- 5.3.4 Stereodynamics -- 5.3.5 On to the specificity of energy disposal and selectivity of energy requirements -- 5.B Appendix: Mass-weighted coordinate systems -- Problems -- Notes -- Chapter 6 Structural considerations in the calculation of reaction rates -- 6.1 Transition state theory: the rate of barrier crossing -- 6.1.1 The point of no return and the transition state -- 6.1.2 The statistical condition -- 6.1.3 Computing the rate for direct reactions -- 6.1.4 From k(E) to k(T).
*6.1.4.1 Transition state theory and the steric factor -- *6.1.4.2 Variational transition state theory -- 6.A Appendix: Density of states and partition functions -- 6.2 RRKM theory and the rate of unimolecular reactions -- 6.2.1 Unimolecular reactions: the Lindemann and the RRKM hypotheses -- 6.2.2 The (RRKM) dissociation rate of an energy-rich polyatomic molecule -- 6.2.2.1 Reactions in the bulk -- *6.2.2.2 Vibrational state counting: a simplified treatment -- *6.2.2.3 The vibrational quasi-continuum -- 6.2.2.4 Do energy-rich polyatomic molecules behave statistically? -- 6.2.3 The reaction rate for a complex-forming collision -- 6.2.3.1 A case study: ion-molecule reactions -- 6.2.4 Toward molecular machines -- 6.3 Resolving final states and populations -- 6.3.1 Scattering in velocity space: the Newton sphere -- 6.3.1.1 Flux-velocity maps: qualitative aspects -- 6.B Appendix: The quantitative representation of flux contour maps -- *6.B.1 Reduced distributions: translational energy release and angular distribution -- 6.4 Characterization of energy disposal and energy requirements of chemical reactions -- 6.4.1 The prior distribution -- *6.4.1.1 The prior flux distribution -- *6.4.1.2 Products' internal state distribution in the prior limit -- 6.4.2 Surprisal analysis -- *6.4.2.1 The distribution of maximal entropy -- 6.4.3 Measure of selectivity in energy requirements of chemical reactions -- 6.4.4 There are deviations from statistics -- 6.4.5 Phase space theory -- 6.4.6 Up, up and away -- Problems -- Notes -- Chapter 7 Photoselective chemistry: access to the transition state region -- 7.0.1 The Franck-Condon principle -- 7.0.2 Beyond the Born-Oppenheimer approximation -- 7.0.3 Radiationless transitions -- 7.A Appendix: The picket-fence model -- 7.1 Laser photoexcitation and photodetection of diatomic molecules.
7.1.1 The discrete vibrational energy levels of diatomic molecules.
Summary: Describes fundamental theory, experimental techniques and developing research in chemical reaction dynamics.
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Cover -- Half-title -- Title -- Copyright -- Dedication -- Contents -- Preface -- Acknowledgments -- Chapter 1 Understanding chemical reactions at the molecular level -- 1.1 What is molecular reaction dynamics? -- 1.1.1 Much of chemistry is local: from the elementary act to complex systems -- 1.2 An example: energy disposal in an exoergic chemical reaction -- 1.2.1 Distribution of products' energy states -- 1.2.2 Simple view of products' energy disposal: the spectator -- 1.2.3 Products' angular distribution -- 1.2.4 From specific energy disposal to the mode-selective control of chemical reactions -- 1.2.5 The experiment -- 1.2.6 Launching the system in the transition state region: the first steps toward control -- 1.2.7 The steric requirements of chemical reactions -- 1.2.7.1 Abstraction vs. insertion -- 1.2.8 The time scales of the chemical change -- 1.2.9 Reaction dynamics in solution and on surfaces -- *1.2.9.1 Chaos and spatiotemporal pattern formation -- 1.2.10 The road ahead -- Appendix: Units -- Problems -- Notes -- Chapter 2 Molecular collisions -- 2.1 Molecules have a finite size -- 2.1.1 Direct determination of the mean free path by a scattering experiment -- 2.1.2 Quantitative analysis of the scattering experiment -- *2.1.3 The mean free path and the probability of a collision -- 2.1.4 The collision cross-section -- 2.1.5 The rate of molecular collisions -- 2.1.6 Molecules as hard spheres -- 2.1.7 Realistic short-range repulsion -- 2.1.8 Toward realistic interatomic potentials -- 2.1.9 Simplistic approach to long-range interatomic and intermolecular forces -- 2.1.10 Sources of interaction potentials -- *2.1.10.1 Deviations from ideal gas behavior and intermolecular forces -- *2.1.10.2 Potential curves from beam scattering -- 2.1.11 On to collision dynamics -- On to collision dynamics -- 2.2 The approach motion of molecules.

2.2.1 The classical trajectory and the impact parameter -- 2.2.2 The centrifugal barrier and the effective potential -- 2.2.2.1 The distance of closest approach -- 2.2.3 On the centrifugal force -- 2.2.4 The micro view of the cross-section -- *2.2.4.1 On controlling the impact parameter -- 2.2.5 Qualitative examination of the deflection function -- 2.2.6 Rainbow scattering and the quantum mechanical interference of different trajectories -- *2.2.7 The center-of-mass system -- *2.2.7.1 Kinematics in the center-of-mass system -- *2.2.7.2 Kinematics in velocity space: the Newton diagram -- Problems -- Notes -- Chapter 3 Introduction to reactive molecular collisions -- 3.1 The Rate and cross-section of chemical reactions -- 3.1.1 The thermal reaction rate constant -- 3.1.2 The reaction cross-section - a macroscopic view -- 3.1.2.1 The energy threshold of reaction -- 3.1.2.2 Translational energy requirements of chemical reactions On the basis of the translational energy requirements of chemical reactions we can thus make the following… -- 3.1.2.3 The temperature dependence of the reaction rate constant -- 3.1.2.4 The Tolman interpretation of the activation energy: the reactive reactants -- 3.A Appendix: Reaction rate under non-equilibrium conditions -- 3.2 Two-body microscopic dynamics of reactive collisions -- 3.2.1 The opacity function -- 3.2.2 The microscopic view of the reaction cross-section -- 3.2.3 A simple opacity function -- 3.2.4 The harpoon mechanism -- 3.2.4.1 A modern variation on an old theme: excimer lasers -- 3.2.4.2 Hardness and electronegativity -- *3.2.4.3 Dynamics in condensed phases: a simple application of curve crossing -- 3.2.5 The centrifugal barrier to reaction -- 3.2.5.1 Computing the capture cross-section for reactions with no energy threshold -- 3.2.6 Reactions with an energy threshold -- 3.2.7 The steric factor.

*3.2.7.1 A simple model of steric requirements: the cone of acceptance -- *3.2.7.2 The cone of acceptance can depend on energy and on the impact parameter -- 3.2.7.3 Steric hindrance -- 3.2.8 Two aspects of scattering -- 3.B Appendix: Dynamics in strong laser fields - a curve-crossing picture -- Problems -- Notes -- Chapter 4 Scattering as a probe of collision dynamics -- 4.1 Classical scattering of structureless particles -- 4.1.1 Conservation of angular momentum -- 4.1.2 The angle of deflection -- 4.1.3 The deflection function for hard spheres and for realistic potentials -- 4.1.4 Angular distribution in the c.m. system: the differential cross-section -- 4.2 Elastic scattering as a probe of the interaction potential -- 4.2.1 Scattering as a probe of the potential -- 4.2.2 The angle of deflection as a measure of the potential -- *4.2.2.1. The energy and impact parameter dependence of the angle of deflection -- 4.2.3 The quantitative route from the potential to the deflection function -- 4.2.4 The total cross-section and the glory effect -- 4.2.5 Rainbow scattering as a probe of the potential well -- 4.3 Elements of quantal scattering theory -- 4.3.1 Essential quantum mechanics: the superposition principle -- 4.3.2 The quantum mechanical approach to elastic scattering -- 4.3.3 The scattering amplitude -- 4.3.4 The cross-section and the random phase approximation -- 4.3.5 Time delay and resonances -- 4.3.6 Low-energy collisions: classical orbiting and quantal resonances -- 4.4 Angular distribution for reactive molecular collisions -- 4.4.1 The angular distribution as a probe of direct vs. compound collisions -- 4.4.2 Direct reactions: forward vs. backward scattering -- 4.4.3 Scattering in direct reactions -- *4.4.4 Information gained from non-reactive scattering -- 4.4.5 Summary -- 4.4.6 On to polyatomics -- Problems -- Notes.

Chapter 5 Introduction to polyatomic dynamics -- 5.0.1 The Born-Oppenheimer separation: a caveat -- 5.1 Potential energy functions and chemical reactions -- 5.1.1 Potential energy surfaces -- 5.1.2 The reaction path -- *5.1.2.1 Input from spectroscopy of large-amplitude motions -- 5.1.3 Semi-empirical potential surfaces -- 5.1.3.1 The conical intersection for the LEP(S) potential -- 5.1.4 The Evans-Polanyi model -- 5.1.5 The cone of acceptance: qualitative considerations -- *5.1.5.1 From structure to reactivity: on orbital steering -- 5.1.6 The steric effect: the polar map representation -- 5.1.7 Stable and unstable polyatomics -- 5.1.8 Collision-induced dissociation -- 5.1.9 On to energy requirements and energy disposal of chemical reactions -- 5.2 The classical trajectory approach to reaction dynamics -- 5.2.1 From the potential surface to the dynamics -- 5.2.2 The need for averaging trajectory results -- *5.2.2.1 Chaos and longer time evolution of the quasi-classical trajectory method -- 5.A Appendix: Monte Carlo sampling -- *5.A.1 An example of Monte Carlo sampling -- 5.3 Energy and dynamics of the chemical change -- 5.3.1 Energy disposal in direct exoergic reactions -- 5.3.2 Energy requirements for reactions with a barrier -- 5.3.3 Direct vs. compound collisions -- 5.3.3.1 Complex mode trajectories and unimolecular reactions -- 5.3.4 Stereodynamics -- 5.3.5 On to the specificity of energy disposal and selectivity of energy requirements -- 5.B Appendix: Mass-weighted coordinate systems -- Problems -- Notes -- Chapter 6 Structural considerations in the calculation of reaction rates -- 6.1 Transition state theory: the rate of barrier crossing -- 6.1.1 The point of no return and the transition state -- 6.1.2 The statistical condition -- 6.1.3 Computing the rate for direct reactions -- 6.1.4 From k(E) to k(T).

*6.1.4.1 Transition state theory and the steric factor -- *6.1.4.2 Variational transition state theory -- 6.A Appendix: Density of states and partition functions -- 6.2 RRKM theory and the rate of unimolecular reactions -- 6.2.1 Unimolecular reactions: the Lindemann and the RRKM hypotheses -- 6.2.2 The (RRKM) dissociation rate of an energy-rich polyatomic molecule -- 6.2.2.1 Reactions in the bulk -- *6.2.2.2 Vibrational state counting: a simplified treatment -- *6.2.2.3 The vibrational quasi-continuum -- 6.2.2.4 Do energy-rich polyatomic molecules behave statistically? -- 6.2.3 The reaction rate for a complex-forming collision -- 6.2.3.1 A case study: ion-molecule reactions -- 6.2.4 Toward molecular machines -- 6.3 Resolving final states and populations -- 6.3.1 Scattering in velocity space: the Newton sphere -- 6.3.1.1 Flux-velocity maps: qualitative aspects -- 6.B Appendix: The quantitative representation of flux contour maps -- *6.B.1 Reduced distributions: translational energy release and angular distribution -- 6.4 Characterization of energy disposal and energy requirements of chemical reactions -- 6.4.1 The prior distribution -- *6.4.1.1 The prior flux distribution -- *6.4.1.2 Products' internal state distribution in the prior limit -- 6.4.2 Surprisal analysis -- *6.4.2.1 The distribution of maximal entropy -- 6.4.3 Measure of selectivity in energy requirements of chemical reactions -- 6.4.4 There are deviations from statistics -- 6.4.5 Phase space theory -- 6.4.6 Up, up and away -- Problems -- Notes -- Chapter 7 Photoselective chemistry: access to the transition state region -- 7.0.1 The Franck-Condon principle -- 7.0.2 Beyond the Born-Oppenheimer approximation -- 7.0.3 Radiationless transitions -- 7.A Appendix: The picket-fence model -- 7.1 Laser photoexcitation and photodetection of diatomic molecules.

7.1.1 The discrete vibrational energy levels of diatomic molecules.

Describes fundamental theory, experimental techniques and developing research in chemical reaction dynamics.

Description based on publisher supplied metadata and other sources.

Electronic reproduction. Ann Arbor, Michigan : ProQuest Ebook Central, 2019. Available via World Wide Web. Access may be limited to ProQuest Ebook Central affiliated libraries.

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