Molecular Interactions

The types of forces that are involved in the interactions between molecules vary across a wide spectrum from very strong, as in ion-ion interactions, to the much weaker forces that are involved in van der Waals complexes. This book provides an introduction to the theoretical methods that are used to analyze each sort of force and provide the reader with a guide to the most appropriate method for a given problem. Examples are used to illustrate the points, and the pitfalls that a novice might encounter are outlined. These examples range from very small complexes to much larger systems with biological relevance.Zwischen Molekülen können Kräfte sehr unterschiedlicher Stärke wirken. Hier finden Sie eine Einführung in die theoretische Behandlung aller dieser Kräfte - von schwach gebundenen van-der-Waals-Komplexen bis zur sehr starken interionischen Wechselwirkung - anhand vieler Beispiele. Sie lernen, wie Sie für jedes Problem die richtige Methode auswählen können. Partial table of contents:

THEORETICAL FRAMEWORK.

Symmetry-Adapted Perturbation Theory of Intermolecular Interactions (K. Szalewicz & B. Jeziorski).

Basis Set Superposition Error (F. van Duijneveldt).

Theory and Computation of Vibration, Rotation and Tunneling Motions of Van der Waals Complexes and Their Spectra (A. van der Avoird, et al.).

Ab Initio Predictions of the Vibrational Spectra of Some Molecular Complexes: Comparison with Experiment (T. Ford).

Conventional and Unconventional Hydrogen-Bonded Ionic Clusters (C. Deakyne).

Protein-Ligand Interactions (G. Náray-Szabó).

Indexes. Aus dem Inhalt:
Symmetry -
Adapted Peturbation Theory of Intermolecular Interactions;
Ab Initio Studies of Nonadditive Interactions;
Basis Set Superposition Error;
Theory and Computation of Vibration, Rotation, and Tunnelling of van der Waals Complexes and Their Spectra;
The Quest for Reliability in Calculated Properties of Hydrogen-Bonded Complexes;
Ab Initio Predictions of the Vibrational Spectra of some Molecular Complexes. Comparison with Experiment;
Conventional and Unconventional Hydrogen-Bonded Ionic Cluster;
Case Studies on Cooperativity in Hydrogen-Bonded Clusters and Polymers;
Neutral Chain-Like and Cyclic Clusters of Hydrogen Fluoride and Hydrogen Cyanide and Charged Defects on Chain-Like Hydrogen Fluoride Oligomers;
Electrostatic Forces in Molecular Interactions.
@d:READERSHIP Advanced Graduate Students and Researchers

Steve Scheiner is the author of Molecular Interactions: From van der Waals to Strongly Bound Complexes, published by Wiley.