The Theory of Intermolecular Forces
OUP Oxford, 31 січ. 2013 р. - 339 стор.
The theory of intermolecular forces has advanced very greatly in recent years. It has become possible to carry out accurate calculations of intermolecular forces for molecules of useful size, and to apply the results to important practical applications such as understanding protein structure and function, and predicting the structures of molecular crystals. The Theory of Intermolecular Forces sets out the mathematical techniques that are needed to describe and calculate intermolecular interactions and to handle the more elaborate mathematical models. It describes the methods that are used to calculate them, including recent developments in the use of density functional theory and symmetry-adapted perturbation theory. The use of higher-rank multipole moments to describe electrostatic interactions is explained in both Cartesian and spherical tensor formalism, and methods that avoid the multipole expansion are also discussed. Modern ab initio perturbation theory methods for the calculation of intermolecular interactions are discussed in detail, and methods for calculating properties of molecular clusters and condensed matter for comparison with experiment are surveyed.
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Не знайдено жодних рецензій.
2 Molecules in Electric Fields
3 Electrostatic Interactions between Molecules
4 Perturbation Theory of Intermolecular Forces at Long Range
5 Ab Initio Methods
6 Perturbation Theory of Intermolecular Forces at Short Range
7 Distributed Multipole Expansions
8 ShortRange Effects
13 Theory and Experiment
Introduction to Perturbation Theory
CartesianSpherical Conversion Tables
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ab initio accurate angle angular antisymmetrized approach approximation arise atoms axes axis basis functions basis set charge density charge distribution charge-transfer Chem complex components contribution convergence coordinate system correction correlation damping functions density functional theory derivatives described dipole dipole–dipole dispersion coefficients dispersion energy distance distributed multipoles distributed polarizabilities effects electric field electron correlation electrostatic interaction equations evaluated example exchange–repulsion experimental expression force fields formula gaussian geometry Hamiltonian Hartree–Fock hydrogen bond induction energy initio calculations integral interaction energy intermolecular forces intermolecular interactions intermolecular potentials involving kJ mol−1 linear Meath method Molec molecular molecules multipole expansion multipole moments non-zero obtained orbitals overlap parameters perturbation theory Phys point charges polar polarizabilities potential energy surface procedure properties quadrupole quadrupole moment region repulsion rotation spherical harmonics symmetry tensor three-body unperturbed usually vector vibrational Waals water dimer wavefunction zero