Molecular aggregation : structure analysis and molecular simulation of crystals and liquids /

This title 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.

Detalles Bibliográficos
Clasificación:Libro Electrónico
Autor principal: Gavezzotti, Angelo (Autor)
Formato: Electrónico eBook
Idioma:Inglés
Publicado: Oxford : Oxford University Press, 2007.
Colección:International Union of Crystallography monographs on crystallography ; 19.
Temas:
Crystallography.
Intermolecular forces > Computer simulation.
Molecular dynamics > Computer simulation.
Quantum chemistry > Computer simulation.
Crystals.
Liquids.
Crystallography
Cristallographie.
Forces intermoléculaires > Simulation par ordinateur.
Dynamique moléculaire > Simulation par ordinateur.
Chimie quantique > Simulation par ordinateur.
Cristaux.
Liquides.
crystal (material by form)
liquid.
SCIENCE > Physics > Crystallography.
Crystals
Intermolecular forces > Computer simulation
Liquids
Molecular dynamics > Computer simulation
Kristallografie.
Moleculaire dynamica.
Kwantumchemie.
Kristallen.
Computermodellen.
Simulatie.
Vloeistoffen.
Acceso en línea:Texto completo
Tabla de Contenidos:
  • The molecule : structure, size, and shape
  • Molecular vibrations and molecular force fields
  • Quantum chemistry
  • Some fundamentals of quantum mechanics
  • The hydrogen atom and atomic orbitals
  • Spin
  • Many-electron systems
  • Molecular orbits : the Fock and Roothaan equations
  • Approximate quantum chemical methods : NDO and EHT
  • Evolution of quantum chemical calculations : beyond Hartree-Fock
  • Dimerization energies and basis set superposition error
  • Historical portraits : early experiences in quantum chemistry
  • The physical nature and the computer simulation of the intermolecular potential
  • Experimental facts and conceptual framework
  • The representation of the molecular charge distribution and of the electric potential
  • Coulombic potential energy
  • Polarization (electrostatic induction) energy
  • Dispersion energy
  • Pauli (exchange) repulsion energy
  • Total energies versus partitioned energies
  • Intermolecular hydrogen bonding
  • Simulation methods
  • Ad hoc or transferable? : force field fitting from ab initio calculations
  • Crystal symmetry and X-ray diffraction
  • Periodic systems : crystal orbitals and lattice dynamics
  • Molecular structure and macroscopic properties : calorimetry and thermodynamics
  • Correlation studies in organic solids
  • The liquid state
  • Computers
  • Structure-property and structure-activity relationships
  • Intermolecular bonding
  • Phase equilibria, phase changes, and mesophases : analysis and simulation
  • Crystal polymorphism and crystal structure prediction
  • A theory of crystallization?

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