LEADER 05618nam 2200733Ia 450 001 9910827959203321 005 20240418145455.0 010 $a0-19-965275-9 010 $a1-4356-4257-0 010 $a0-19-152532-4 010 $a1-281-34141-X 010 $a9786611341411 035 $a(CKB)2560000000298333 035 $a(EBL)415994 035 $a(OCoLC)476246332 035 $a(SSID)ssj0000258016 035 $a(PQKBManifestationID)11194627 035 $a(PQKBTitleCode)TC0000258016 035 $a(PQKBWorkID)10255369 035 $a(PQKB)10298298 035 $a(StDuBDS)EDZ0000072452 035 $a(MiAaPQ)EBC415994 035 $a(Au-PeEL)EBL415994 035 $a(CaPaEBR)ebr10218535 035 $a(CaONFJC)MIL134141 035 $a(EXLCZ)992560000000298333 100 $a20070802d2008 uy 0 101 0 $aeng 135 $aur|n|---||||| 181 $ctxt 182 $cc 183 $acr 200 10$aTheories of molecular reaction dynamics $ethe microscopic foundation of chemical kinetics /$fNiels Engholm Henriksen and Flemming Yssing Hansen 205 $a1st ed. 210 $aOxford ;$aNew York $cOxford University Press$d2008 215 $a1 online resource (391 p.) 225 1 $aOxford graduate texts 300 $aDescription based upon print version of record. 311 $a0-19-920386-5 311 $a0-19-170825-9 320 $aIncludes bibliographical references and index. 327 $aContents; 1 Introduction; 1.1 Nuclear dynamics: the Schro?dinger equation; 1.2 Thermal equilibrium: the Boltzmann distribution; Further reading/references; Problems; PART I: GAS-PHASE DYNAMICS; 2 From microscopic to macroscopic descriptions; 2.1 Cross-sections and rate constants; 2.2 Thermal equilibrium; Further reading/references; Problems; 3 Potential energy surfaces; 3.1 The general topology of potential energy surfaces; 3.2 Molecular electronic energies, analytical results; Further reading/references; Problems; 4 Bimolecular reactions, dynamics of collisions; 4.1 Quasi-classical dynamics 327 $a4.2 Quantum dynamicsFurther reading/references; Problems; 5 Rate constants, reactive flux; 5.1 Classical dynamics; 5.2 Quantum dynamics; Further reading/references; 6 Bimolecular reactions, transition-state theory; 6.1 Standard derivation; 6.2 A dynamical correction factor; 6.3 Systematic derivation; 6.4 Quantum mechanical corrections; 6.5 Applications of transition-state theory; 6.6 Thermodynamic formulation; Further reading/references; Problems; 7 Unimolecular reactions; 7.1 True and apparent unimolecular reactions; 7.2 Dynamical theories; 7.3 Statistical theories 327 $a7.4 Collisional activation and reaction7.5 Detection and control of chemical dynamics; Further reading/references; Problems; 8 Microscopic interpretation of Arrhenius parameters; 8.1 The pre-exponential factor; 8.2 The activation energy; Problems; PART II: CONDENSED-PHASE DYNAMICS; 9 Introduction to condensed-phase dynamics; 9.1 Solvation, the Onsager model; 9.2 Diffusion and bimolecular reactions; Further reading/references; Problems; 10 Static solvent effects, transition-state theory; 10.1 An introduction to the potential of mean force 327 $a10.2 Transition-state theory and the potential of mean forceFurther reading/references; 11 Dynamic solvent effects, Kramers theory; 11.1 Brownian motion, the Langevin equation; 11.2 Kramers theory for the rate constant; 11.3 Beyond Kramers, Grote-Hynes theory and MD; Further reading/references; Problems; PART III: APPENDICES; Appendix A: Statistical mechanics; A.1 A system of non-interacting molecules; A.2 Classical statistical mechanics; Further reading/references; Appendix B: Microscopic reversibility and detailed balance; B.1 Microscopic reversibility; B.2 Detailed balance 327 $aFurther reading/referencesAppendix C: Cross-sections in various frames; C.1 Elastic and inelastic scattering of two molecules; C.2 Reactive scattering between two molecules; Appendix D: Classical mechanics, coordinate transformations; D.1 Diagonalization of the internal kinetic energy; Further reading/references; Appendix E: Small-amplitude vibrations, normal-mode coordinates; E.1 Diagonalization of the potential energy; E.2 Transformation of the kinetic energy; E.3 Transformation of phase-space volumes; Further reading/references; Appendix F: Quantum mechanics 327 $aF.1 Basic axioms of quantum mechanics 330 $aThis book deals with a central topic at the interface of chemistry and physics - the understanding of how the transformation of matter takes place at the atomic level. Building on the laws of physics, the book focuses on the theoretical framework for predicting the outcome of chemical reactions. - ;This book deals with a central topic at the interface of chemistry and physics - the understanding of how the transformation of matter takes place at the atomic level. Building on the laws of physics, the book focuses on the theoretical framework for predicting the outcome of chemical reactions. The 410 0$aOxford graduate texts. 606 $aMolecular dynamics 606 $aChemical reaction, Conditions and laws of 615 0$aMolecular dynamics. 615 0$aChemical reaction, Conditions and laws of. 676 $a541.394 676 $a541.394 700 $aHenriksen$b Niels E$01668003 701 $aHansen$b Flemming Y$0111051 801 0$bMiAaPQ 801 1$bMiAaPQ 801 2$bMiAaPQ 906 $aBOOK 912 $a9910827959203321 996 $aTheories of molecular reaction dynamics$94028276 997 $aUNINA