LEADER 05205nam 2200625 a 450 001 996212478003316 005 20230105003423.0 010 $a1-280-44910-1 010 $a9786610449101 010 $a0-470-30035-3 010 $a0-470-86334-X 010 $a0-470-86333-1 035 $a(CKB)1000000000356049 035 $a(EBL)257713 035 $a(OCoLC)71626493 035 $a(SSID)ssj0000180990 035 $a(PQKBManifestationID)11168011 035 $a(PQKBTitleCode)TC0000180990 035 $a(PQKBWorkID)10150291 035 $a(PQKB)11298666 035 $a(MiAaPQ)EBC257713 035 $a(EXLCZ)991000000000356049 100 $a20050725d2006 uy 0 101 0 $aeng 135 $aur|n|---||||| 181 $ctxt 182 $cc 183 $acr 200 10$aIntermolecular interactions$b[electronic resource] $ephysical picture, computational methods, model potentials /$fIlya G. Kaplan 210 $aHoboken, NJ $cWiley$dc2006 215 $a1 online resource (381 p.) 300 $aDescription based upon print version of record. 311 $a0-470-86332-3 320 $aIncludes bibliographical references and index. 327 $aIntermolecular Interactions: Physical Picture, Computational Methods and Model Potentials; Contents; Preface; 1 Background Knowledge; 1.1 The Subject and its Specificity; 1.2 A Brief Historical Survey; 1.3 The Concept of Interatomic Potential and Adiabatic Approximation; 1.4 General Classification of Intermolecular Interactions; References; 2 Types of Intermolecular Interactions: Qualitative Picture; 2.1 Direct Electrostatic Interactions; 2.1.1 General expressions; 2.1.2 Multipole moments; 2.1.3 Multipole-multipole interactions; 2.2 Resonance Interaction; 2.3 Polarization Interactions 327 $a2.3.1 Induction interactions2.3.2 Dispersion interactions; 2.4 Exchange Interaction; 2.5 Retardation Effects in Long-Range Interactions and the Influence of Temperature; 2.6 Relativistic (Magnetic) Interactions; 2.7 Interaction Between Macroscopic Bodies; References; 3 Calculation of Intermolecular Interactions; 3.1 Large Distances; 3.1.1 Derivation of the general expression for the multipole expansion of the Coulomb interaction energy operator; 3.1.2 Interaction energy of two atoms in S-states; 3.1.3 Dispersion and induction interactions of molecular systems 327 $a3.1.4 Convergence of the multipole expansion3.1.4.1 Perturbation series and the multipole expansion; 3.1.4.2 Study of the convergence of the multipole expansion; 3.1.5 Elimination of divergence in the multipole expansion; 3.2 Intermediate and Short Distances; 3.2.1 Perturbation theory with exchange; 3.2.1.1 Ambiguity of the exchange-perturbation theory series; 3.2.1.2 Symmetry adapted perturbation theories; 3.2.1.3 Methods allowing the standard Rayleigh- Schr ?odinger perturbation theory to be applied; 3.2.2 Variational methods 327 $a3.2.2.1 The Hartree-Fock approximation and accounting for the electron correlation3.2.2.2 Basis set superposition error; 3.2.2.3 Density functional theory; References; 4 Nonadditivity of Intermolecular Interactions; 4.1 Physical Nature of Nonadditivity and the Definition of Many-Body Forces; 4.2 Manifestations of Nonadditive Effects; 4.3 Perturbation Theory and Many-Body Decomposition; 4.3.1 General formulae; 4.3.2 Proof of the additivity of the dispersion energy in the second order of PT; 4.3.3 The dispersion energies of higher orders; 4.4 Many-Body Effects in Atomic Clusters 327 $a4.4.1 Rare gas clusters4.4.2 Metal clusters; 4.4.3 Nature of binding in alkaline-earth clusters; 4.4.3.1 Why the study of binding of alkaline-earth elements is important; 4.4.3.2 Nature of binding in dimers and trimers; 4.4.3.3 Population of vacant atomic orbitals; 4.5 Atom-Atom Potential Scheme and Nonadditivity; References; 5 Model Potentials; 5.1 Semiempirical Model Potentials; 5.1.1 Hard-sphere model potentials; 5.1.2 Lennard-Jones potential; 5.1.3 Modifications of the Lennard-Jones potential; 5.1.3.1 (12-6-4) potential; 5.1.3.2 (m-6-8) potential; 5.1.3.3 Kihara potential 327 $a5.1.4 Buckingham potential 330 $aThe subject of this book - intermolecular interactions - is as important in physics as in chemistry and molecular biology. Intermolecular interactions are responsible for the existence of liquids and solids in nature. They determine the physical and chemical properties of gases, liquids, and crystals, the stability of chemical complexes and biological compounds. In the first two chapters of this book, the detailed qualitative description of different types of intermolecular forces at large, intermediate and short-range distances is presented. For the first time in the monographic literature, 606 $aMolecular dynamics 606 $aIntermolecular forces 615 0$aMolecular dynamics. 615 0$aIntermolecular forces. 676 $a541.394 676 $a541/.394 700 $aKaplan$b I. G$g(Il?i?a Grigor?evich)$0598655 801 0$bMiAaPQ 801 1$bMiAaPQ 801 2$bMiAaPQ 906 $aBOOK 912 $a996212478003316 996 $aIntermolecular interactions$92186498 997 $aUNISA