Chemical Dynamics in Condensed Phases: Relaxation, Transfer, and Reactions in Condensed Molecular Systems

Chemical Dynamics in Condensed Phases: Relaxation, Transfer, and Reactions in Condensed Molecular Systems

by Abraham Nitzan
     
 

ISBN-10: 0198529791

ISBN-13: 9780198529798

Pub. Date: 06/01/2006

Publisher: Oxford University Press, USA

This text provides a uniform and consistent approach to diversified problems encountered in the study of dynamical processes in condensed phase molecular systems. Given the broad interdisciplinary aspect of this subject, the book focuses on three themes: coverage of needed background material, in-depth introduction of methodologies, and analysis of several key

Overview

This text provides a uniform and consistent approach to diversified problems encountered in the study of dynamical processes in condensed phase molecular systems. Given the broad interdisciplinary aspect of this subject, the book focuses on three themes: coverage of needed background material, in-depth introduction of methodologies, and analysis of several key applications. The uniform approach and common language used in all discussions help to develop general understanding and insight on condensed phases chemical dynamics. The applications discussed are among the most fundamental processes that underlie physical, chemical, and biological phenomena in complex systems.

Product Details

ISBN-13:
9780198529798
Publisher:
Oxford University Press, USA
Publication date:
06/01/2006
Series:
Oxford Graduate Texts Series
Edition description:
New Edition
Pages:
744
Product dimensions:
9.60(w) x 6.80(h) x 1.80(d)

Table of Contents

Part IBackground1
1Review of some mathematical and physical subjects3
1.1Mathematical background3
1.2Classical mechanics18
1.3Quantum mechanics22
1.4Thermodynamics and statistical mechanics25
1.5Physical observables as random variables38
1.6Electrostatics45
2Quantum dynamics using the time-dependent Schrodinger equation57
2.1Formal solutions57
2.2An example: The two-level system59
2.3Time-dependent Hamiltonians63
2.4A two-level system in a time-dependent field66
2.5A digression on nuclear potential surfaces71
2.6Expressing the time evolution in terms of the Green's operator74
2.7Representations76
2.8Quantum dynamics of the free particles80
2.9Quantum dynamics of the harmonic oscillator89
2.10Tunneling101
2ASome operator identities109
3An Overview of Quantum Electrodynamics and Matter-Radiation Field Interaction112
3.1Introduction112
3.2The quantum radiation field114
3AThe radiation field and its interaction with matter120
4Introduction to solids and their interfaces131
4.1Lattice periodicity131
4.2Lattice vibrations132
4.3Electronic structure of solids143
4.4The work function164
4.5Surface potential and screening167
5Introduction to liquids175
5.1Statistical mechanics of classical liquids176
5.2Time and ensemble average177
5.3Reduced configurational distribution functions179
5.4Observable implications of the pair correlation function182
5.5The potential of mean force and the reversible work theorem186
5.6The virial expansion-the second virial coefficient188
Part IIMethods191
6Time correlation functions193
6.1Stationary systems193
6.2Simple examples195
6.3Classical time correlation functions201
6.4Quantum time correlation functions206
6.5Harmonic reservoir209
7Introduction to stochastic processes219
7.1The nature of stochastic processes219
7.2Stochastic modeling of physical processes223
7.3The random walk problem225
7.4Some concepts from the general theory of stochastic processes233
7.5Harmonic analysis242
7AMoments of the Gaussian distribution250
7BProof of Eqs (7.64) and (7.65)251
7CCumulant expansions252
7DProof of the Wiener-Khintchine theorem253
8Stochastic equations of motion255
8.1Introduction255
8.2The Langevin equation259
8.3Master equations273
8.4The Fokker-Planck equation281
8.5Passage time distributions and the mean first passage time293
8AObtaining the Fokker-Planck equation from the Chapman-Kolmogorov equation296
8BObtaining the Smoluchowski equation from the overdamped Langevin equation299
8CDerivation of the Fokker-Planck equation from the Langevin equation301
9Introduction to quantum relaxation processes304
9.1A simple quantum-mechanical model for relaxation305
9.2The origin of irreversibility312
9.3The effect of relaxation on absorption lineshapes316
9.4Relaxation of a quantum harmonic oscillator322
9.5Quantum mechanics of steady states329
9AUsing projection operators338
9BEvaluation of the absorption lineshape for the model of Figs 9.2 and 9.3341
9CResonance tunneling in three dimensions342
10Quantum mechanical density operator347
10.1The density operator and the quantum Liouville equation348
10.2An example: The time evolution of a two-level system in the density matrix formalism356
10.3Reduced descriptions359
10.4Time evolution equations for reduced density operators: The quantum master equation368
10.5The two-level system revisited390
10AAnalogy of a coupled 2-level system to a spin 1/2 system in a magnetic field395
11Linear response theory399
11.1Classical linear response theory400
11.2Quantum linear response theory404
11AThe Kubo identity417
12The Spin-Boson Model419
12.1Introduction420
12.2The model421
12.3The polaron transformation424
12.4Golden-rule transition rates430
12.5Transition between molecular electronic states439
12.6Beyond the golden rule449
Part IIIApplications451
13Vibrational energy relaxation453
13.1General observations453
13.2Construction of a model Hamiltonian457
13.3The vibrational relaxation rate460
13.4Evaluation of vibrational relaxation rates464
13.5Multi-phonon theory of vibrational relaxation471
13.6Effect of supporting modes476
13.7Numerical simulations of vibrational relaxation478
13.8Concluding remarks481
14Chemical reactions in condensed phases483
14.1Introduction483
14.2Unimolecular reactions484
14.3Transition state theory489
14.4Dynamical effects in barrier crossing-The Kramers model499
14.5Observations and extensions512
14.6Some experimental observations520
14.7Numerical simulation of barrier crossing523
14.8Diffusion-controlled reactions527
14ASolution of Eqs (14.62) and (14.63)531
14BDerivation of the energy Smoluchowski equation533
15Solvation dynamics536
15.1Dielectric solvation537
15.2Solvation in a continuum dielectric environment539
15.3Linear response theory of solvation543
15.4More aspects of solvation dynamics546
15.5Quantum solvation549
16Electron transfer processes552
16.1Introduction552
16.2A primitive model555
16.3Continuum dielectric theory of electron transfer processes559
16.4A molecular theory of the nonadiabatic electron transfer rate570
16.5Comparison with experimental results574
16.6Solvent-controlled electron transfer dynamics577
16.7A general expression for the dielectric reorganization energy579
16.8The Marcus parabolas581
16.9Harmonic field representation of dielectric response582
16.10The nonadiabatic coupling588
16.11The distance dependence of electron transfer rates589
16.12Bridge-mediated long-range electron transfer591
16.13Electron tranport by hopping596
16.14Proton transfer600
16ADerivation of the Mulliken-Hush formula602
17Electron transfer and transmission at molecule-metal and molecule-semiconductor interfaces607
17.1Electrochemical electron transfer607
17.2Molecular conduction618
18Spectroscopy640
18.1Introduction641
18.2Molecular spectroscopy in the dressed-state picture643
18.3Resonance Raman scattering651
18.4Resonance energy transfer656
18.5Thermal relaxation and dephasing664
18.6Probing inhomogeneous bands682
18.7Optical response functions691
18ASteady-state solution of Eqs (18.58): the Raman scattering flux703
Index709

Customer Reviews

Average Review:

Write a Review

and post it to your social network

     

Most Helpful Customer Reviews

See all customer reviews >