The Theory of Intermolecular ForcesOUP Oxford, 1 лют. 2013 р. - 352 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. |
Зміст
| 1 | |
2 Molecules in Electric Fields | 13 |
3 Electrostatic Interactions between Molecules | 43 |
4 Perturbation Theory of Intermolecular Forces at Long Range | 57 |
5 Ab Initio Methods | 74 |
6 Perturbation Theory of Intermolecular Forces at Short Range | 100 |
7 Distributed Multipole Expansions | 122 |
8 ShortRange Effects | 141 |
13 Theory and Experiment | 240 |
Cartesian Tensors | 267 |
Spherical Tensors | 271 |
Introduction to Perturbation Theory | 277 |
Conversion Factors | 283 |
CartesianSpherical Conversion Tables | 285 |
Interaction Functions | 291 |
References | 298 |
9 Distributed Polarizabilities | 159 |
10 Manybody Effects | 182 |
11 Interactions Involving Excited States | 194 |
12 Practical Models for Intermolecular Potentials | 201 |
| 324 | |
| 331 | |
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The Theory of Intermolecular Forces Anthony J. Stone,Anthony Stone Обмежений попередній перегляд - 2013 |
Загальні терміни та фрази
accurate angle applied approach approximation arise atoms axes axis basis basis set becomes bond calculation charge Chem coefficients complex components contribution convergence coordinates correction correlation crystal damping defined density depends derivatives described determined dimer dipole direction discussed dispersion distance distributed effects electron electrostatic equations error et al evaluated example exchange excited expression factor field forces formula functions geometry given gives higher hydrogen important induction energy initio integral interaction intermolecular involving leads matrix method molecular molecules moments multipole multipole expansion necessary obtained operator orbitals orientation origin overlap pair parameters perturbation theory Phys polar polarizabilities positive possible potential problem procedure properties provides quadrupole range rank region relative repulsion respect rotation separation shows simple spherical structure surface symmetry Table tensor theory treatment unit usually wavefunction zero