Theories of molecular reaction dynamics: the microscopic foundation of chemical kinetics/ (Record no. 186368)
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| 000 -LEADER | |
|---|---|
| fixed length control field | 00354nam a2200133Ia 4500 |
| 020 ## - INTERNATIONAL STANDARD BOOK NUMBER | |
| International Standard Book Number | 9780199652754 |
| 040 ## - CATALOGING SOURCE | |
| Transcribing agency | CUS |
| 082 ## - DEWEY DECIMAL CLASSIFICATION NUMBER | |
| Classification number | 541.394 |
| Item number | HEN/N |
| 100 ## - MAIN ENTRY--PERSONAL NAME | |
| Personal name | Henriksen, Niels E. |
| 245 #0 - TITLE STATEMENT | |
| Title | Theories of molecular reaction dynamics: the microscopic foundation of chemical kinetics/ |
| Statement of responsibility, etc. | Niels E. Henriksen and Flemming Y. Hansen |
| 260 ## - PUBLICATION, DISTRIBUTION, ETC. (IMPRINT) | |
| Place of publication, distribution, etc. | Oxford: |
| Name of publisher, distributor, etc. | Oxford University Press, |
| Date of publication, distribution, etc. | 2012. |
| 300 ## - PHYSICAL DESCRIPTION | |
| Extent | xi, 378 p. : |
| Other physical details | ill. ; |
| Dimensions | 25 cm. |
| 440 ## - SERIES | |
| Title | Oxford graduate texts. |
| 505 ## - FORMATTED CONTENTS NOTE | |
| Formatted contents note | 1 Introduction 1<br/>1.1 Nuclear dynamics: the Schr6dinger equation 5<br/>1.2 Thermal equilibrium: the Boltzmann distribution 11<br/>Further reading/references 14<br/>Problems 14<br/>PART I GAS-PHASE DYNAMICS<br/>2 From microscopic to macroscopic descriptions 19<br/>2.1 Cross-sections and rate constants 20<br/>2.2 Thermal equilibrium 26<br/>Further reading/references 32<br/>Problems 32<br/>3 Potential energy surfaces 35<br/>3.1 The general topology of potential energy surfaces 36<br/>3.2 Molecular electronic energies, analytical results 41<br/>Further reading/references 49<br/>Problems 50<br/>4 Bimolecular reactions, dynamics of collisions 52<br/>4.1 Quasi-classical dynamics 52<br/>4.2 Quantum dynamics 87<br/>Further reading/references 104<br/>Problems 105<br/>5 Rate constants, reactive flux 109<br/>5.1 Classical dynamics 111<br/>5.2 Quantum dynamics 129<br/>Further reading/references 138<br/>6 Bimolecular reactions, transition-state theory 139<br/>6.1 Standard derivation 142<br/>6.2 A dynamical correction factor 145<br/>6.3 Systematic derivation 149<br/>6.4 Quantum mechanical corrections 151<br/>6.5 Applications of transition-state theory 155<br/>6.6 Thermodynamic formulation 161<br/>Further reading/references 164<br/>Problems 164<br/>7 Unimolecular reactions 169<br/>7.1 True and apparent unimolecular reactions 170<br/>7.2 Dynamical theories 176<br/>7.3 Statistical theories 184<br/>7.4 Collisional activation and reaction 197<br/>7.5 Detection and control of chemical dynamics 199<br/>Further reading/references 206<br/>Problems 207<br/>8 Microscopic interpretation of Arrhenius parameters 211<br/>8.1 The pre-exponential factor 212<br/>8.2 The activation energy 213<br/>Problems 220<br/>PART II CONDENSED-PHASE DYNAMICS<br/>9 Introduction to condensed-phase dynamics 223<br/>9.1 Solvation, the Onsager model 225<br/>9.2 Diffusion and bimolecular reactions 229<br/>Further reading/references 239<br/>Problems 240<br/>10 Static solvent effects, transition-state theory 241<br/>10.1 An introduction to the potential of mean force 242<br/>10.2 Transition-state theory and the potential of mean force 245<br/>Further reading/references 261<br/>11 Dynamic solvent effects, Kramers theory 262<br/>11.1 Brownian motion, the Langevin equation 265<br/>11.2 Kramers theory for the rate constant 268<br/>11.3 Beyond Kramers, Grote-Hynes theory and MD 275<br/>Further reading/references 286<br/>Problems 287<br/>PART III APPENDICES<br/>Appendix A Statistical mechanics 291<br/>A.1 A system of non-interacting molecules 292<br/>A.2 Classical statistical mechanics 297<br/>Further reading/references 303<br/>Appendix B Microscopic reversibility and detailed balance 304<br/>B.1 Microscopic reversibility 304<br/>B.2 Detailed balance 310<br/>Further reading/references 312<br/>Appendix C Cross-sections in various frames 313<br/>C.1 Elastic and inelastic scattering of two molecules 314<br/>C.2 Reactive scattering between two molecules 324<br/>Appendix D Classical mechanics, coordinate transformations 329<br/>D.1 Diagonalization of the internal kinetic energy 329<br/>Further reading/references 336<br/>Appendix E Small-amplitude vibrations, normal-mode coordinates 337<br/>E.1 Diagonalization of the potential energy 337<br/>E.2 Transformation of the kinetic energy 339<br/>E.3 Transformation of phase-space volumes 340<br/>Further reading/references 342<br/>Appendix F Quantum mechanics 343<br/>F.1 Basic axioms of quantum mechanics 343<br/>F.2 Application of the axioms-xamples 346<br/>F.3 The flux operator 351<br/>F.4 Time-correlation function of the flux operator 355<br/>Further reading/references 359<br/>Appendix G An integral 360<br/>Appendix H Dynamics of random processes 363<br/>H.1 The Fokker-Planck equation 365<br/>H.2 The Chandrasekhar equation 369<br/>Further reading/references 371<br/>Appendix I Multidimensional integrals, Monte Carlo method 372<br/>I.1 Random sampling and importance sampling 373<br/>Further reading/references 375<br/>Index 376 |
| 650 ## - SUBJECT | |
| Keyword | Chemical reaction, Conditions and laws of |
| 650 ## - SUBJECT | |
| Keyword | Molecular dynamics |
| 700 ## - ADDED ENTRY--PERSONAL NAME | |
| Personal name | Hansen, Flemming Y. |
| 942 ## - ADDED ENTRY ELEMENTS (KOHA) | |
| Koha item type | General Books |
| Withdrawn status | Lost status | Damaged status | Not for loan | Home library | Current library | Shelving location | Date acquired | Full call number | Accession number | Date last seen | Koha item type |
|---|---|---|---|---|---|---|---|---|---|---|---|
| Central Library, Sikkim University | Central Library, Sikkim University | General Book Section | 29/08/2016 | 541.394 HEN/N | P41382 | 29/08/2016 | General Books |