LEADER 05938nam 2200817 a 450 001 9910819383303321 005 20240418143316.0 010 $a0-19-967365-9 010 $a0-19-152477-8 010 $a1-280-75410-9 010 $a1-4294-9265-1 035 $a(CKB)2560000000298325 035 $a(EBL)415545 035 $a(OCoLC)476243248 035 $a(SSID)ssj0000204741 035 $a(PQKBManifestationID)11954486 035 $a(PQKBTitleCode)TC0000204741 035 $a(PQKBWorkID)10188241 035 $a(PQKB)10644067 035 $a(StDuBDS)EDZ0000072324 035 $a(MiAaPQ)EBC415545 035 $a(Au-PeEL)EBL415545 035 $a(CaPaEBR)ebr10271535 035 $a(CaONFJC)MIL75410 035 $a(PPN)159205964 035 $a(EXLCZ)992560000000298325 100 $a20060816d2007 uy 0 101 0 $aeng 135 $aur||||||||||| 181 $ctxt 182 $cc 183 $acr 200 10$aMolecular aggregation $estructure analysis and molecular simulation of crystals and liquids /$fAngelo Gavezzotti 205 $a1st ed. 210 $aOxford ;$aNew York $cOxford University Press$d2007 215 $a1 online resource (442 p.) 225 1 $aIUCr Monographs on crystallography ;$v19 300 $aDescription based upon print version of record. 311 $a0-19-857080-5 311 $a0-19-171877-7 320 $aIncludes bibliographical references and index. 327 $aContents; PART I: FUNDAMENTALS; 1 The molecule: structure, size and shape; 1.1 Atoms and bonds; 1.2 Classification concepts in many particle systems; 1.3 Must a molecule have a size?; 1.4 Must a molecule have a shape?; 1.5 Historical portraits: a chemistry course in the early 1960's; 2 Molecular vibrations and molecular force fields; 2.1 Vibrational modes and force constants; 2.2 Molecular mechanics; 2.3 Evolution of molecular force fields; 2.4 Appendix: an example of coordinate transformation; 2.5 Historical portraits: Got a force constant?; 3 Quantum chemistry 327 $a3.1 Some fundamentals of quantum mechanics 3.2 The hydrogen atom and atomic orbitals; 3.3 Spin; 3.4 Many-electron systems; 3.5 Molecular orbitals: The Fock and Roothaan equations; 3.6 Approximate quantum chemical methods: NDO and EHT; 3.7 Evolution of quantum chemical calculations: Beyond Hartree-Fock; 3.8 Dimerization energies and basis set superposition error; 3.9 Historical portraits: early experiences in quantum chemistry; 4 The physical nature and the computer simulation of the intermolecular potential; 4.1 Experimental facts and conceptual framework 327 $a4.2 The representation of the molecular charge distribution and of the electric potential 4.3 Coulombic potential energy; 4.4 Polarization (electrostatic induction) energy; 4.5 Dispersion energy; 4.6 Pauli (exchange) repulsion energy; 4.7 Total energies versus partitioned energies; 4.8 Intermolecular hydrogen bonding; 4.9 Simulation methods; 4.10 Ad hoc or transferable? Force field fitting from ab initio calculations; 5 Crystal symmetry and X-ray diffraction; 5.1 A structural view of crystal symmetry: bottom-up crystallography; 5.2 Space group symmetry and its mathematical representation 327 $a5.3 von Laue's idea, 1912 5.4 The structure factor; 5.5 Miller indices and Bragg's law; 5.6 The electron density in a crystal; 5.7 The atomic prejudice; 5.8 Structure and X-ray diffraction: Some examples; 5.9 Historical portraits: Training of a crystallographer in the 1960's; 6 Periodic systems: Crystal orbitals and lattice dynamics; 6.1 The mathematical description of crystal periodicity; 6.2 The electronic structure of solids; 6.3 Lattice dynamics and lattice vibrations; 7 Molecular structure and macroscopic properties: Calorimetry and thermodynamics; 7.1 Molecules and macroscopic bodies 327 $a7.2 Energy 7.3 Heat capacity; 7.4 Entropy; 7.5 Free energy and chemical equilibrium; 7.6 Thermodynamic measurements; 7.7 Derivatives; 8 Correlation studies in organic solids; 8.1 The Cambridge Structural Database (CSD) of organic crystals; 8.2 Structure correlation; 8.3 Retrieval of molecular and crystal structures from the CSD; 8.4 The SubHeat database; 8.5 The geometrical categorization of intermolecular bonding; 8.6 Space analysis of molecular packing modes; 8.7 The calculation of intermolecular energies in crystals; 8.8 General-purpose force fields for organic crystals 327 $a8.9 Accuracy and reproducibility 330 $aThe book is divided in two parts, to supply first the basic elements of the language, with short but complete explanations of terms, methods and theories; and then to describe the present status of studies on the processes by which organic molecules aggregate to form observable bodies and to determine their physical and chemical properties. - ;This book is divided in two parts. Part I provides a brief but accurate summary of all the basic ideas, theories, methods, and conspicuous results of structure analysis and molecular modelling of the condensed phases of organic compounds: quantum chemist 410 0$aInternational Union of Crystallography monographs on crystallography ;$v19. 606 $aCrystallography 606 $aIntermolecular forces$xComputer simulation 606 $aMolecular dynamics$xComputer simulation 606 $aQuantum chemistry$xComputer simulation 606 $aCrystals 606 $aLiquids 615 0$aCrystallography. 615 0$aIntermolecular forces$xComputer simulation. 615 0$aMolecular dynamics$xComputer simulation. 615 0$aQuantum chemistry$xComputer simulation. 615 0$aCrystals. 615 0$aLiquids. 676 $a548 676 $a548 700 $aGavezzotti$b Angelo$0555134 801 0$bMiAaPQ 801 1$bMiAaPQ 801 2$bMiAaPQ 906 $aBOOK 912 $a9910819383303321 996 $aMolecular aggregation$94078315 997 $aUNINA