Intermolecular Forces

ISBN-13: 9789027713261 / Angielski / Twarda / 1981 / 567 str.

Bernard Pullman; A. Pullman; Bernard Pullman

Opis

The 14th Jerusalem Symposium continued the tradition of the pleasant and exciting meetings which once a year gather distinguished scientists, the world's most renowned experts in specific fields of quantum chemistry and biochemistry, in the impressive surroundings of the Israel Academy of Sciences and Humanities. The subject discussed this year - Intermolecular forces - is one of the utmost interest for all molecular sciences. I wish to thank all those who made this meeting possible and contributed toits success: the Baron Edmond de Rothschild whose continuous generosity guarantees the perenniality of our venture, t~e Israel Academy of Sciences and in particular its Vice-President, Pr~fes- sor Yoshua Jortner for his devoted contribution to the organization and holding of this meeting, the high authorities of the Hebrew Uni- versity of Jerusalem and in particular the Rector Meshulamfor their constant support and Dr. Pierre Claverie for his efficient help in the preparation of the program. Mrs Abigail Hyam and Mrs MyriamYogev must be thanked for their contribution to the efficiency and success of the local arrangements. Bernard Pullman ix B.Pullman[ed.},IntermolecularForces,ix. Copyright (c)1981byD.ReidelPublishingCompany. INTERMOLECULAR FORCES: WHAT CAN BE LEARNED FROM AB INITIO CALCULATIONS? Advan der Avoird Institute of Theoretical Chemistry, University of Nijmegen, Toernooiveld, Nijmegen, The Netherlands. 1. INTRODUCTION Various experiments, suc~ as elastic or rotationally inelastic molecular beamscattering(1,2 and spectroscopic studies of so-cafled Van der Waals molecules(3,4), have been designed especially to provide information about the Van der Waals interactions between molecules.

Spis treści

Intermolecular Forces: What Can Be Learned from Ab Initio Calculations?.- Quantum Mechanical Determination of Intermolecular Interactions. Ab Initio Studies.- Complexes of Neutral Molecules onto Negative Ions.- A Comparison of the Ab Initio Supermolecule and Interaction Approaches: Multipole Moments, Hydrogen Bonding and Ion Pairs.- The Extraction of Intermolecular Potentials from Molecular Scattering Data: Direct Inversion Methods.- Selective Vibrational Inelasticity in Proton-Molecule Collisions.- Accurate Molecular Properties, Their Additivity, and Their Use in Constructing Intermolecular Potentials.- Correlated States in Polyenes and Ion-Radical Organic Solids.- Theoretical Study of the Intermolecular HCL Potential.- “New” Molecular Bound and Resonance States.- Comparison Between Accurate Ab Initio and Electron Gas Potential Energy Surfaces.- Solute-Solute Interactions in Dilute Solutions of Gases in Liquids.- Studies of Intermolecular Forces by Vibrational Spectroscopy.- Intermolecular Forces and Spectra in Weak Charge Transfer Interactions.- Structure Determination of Collision Complexes by NMR Methods.- Electrostatic and Topological Interactions in DNA.- 1H NMR Study of the Nature of Bonding Interactions Involved in Complexes Between Nucleic Acids and Intercalating Compounds.- DNA Mono and Bisintercalators as Models for the Study of Protein Nucleic Acid Interactions: Origin of the High Affinity and Selectivity.- Empirical Models of Hydration of Small Peptides.- Stacking Interactions in Oligopeptide-Nucleic Acid Complexes.- Interaction Models for Water in Relation to Protein Hydration.- Investigations on the Role of Electrostatic Intermolecular Forces in Liquids. Ground State Properties of Amides in Solution.- On the Role of the Signal Peptide in the Initiation of Protein Exportation.- Monte Carlo Calculations of the Dimensions of Model Peptides and Peptide Hormones Related to Energy Transfer.- On the Relation Between Charge Redistribution and Intermolecular Forces in Models for Molecular Interactions in Biology.- Intermolecular Interactions in an External Electric Field: Application to the Analysis of the Evaluation of Interaction Energies from Field Mass Spectrometry Experiments.- Quantitative Structure Activity Relationships of Anthracycline Antitumor Activity and Cardiac Toxicity Based upon Intercalation Calculations.- A Model for Drug-Receptor Interactions: The Opiate Receptor. A Preliminary Report.- H-Bond-State and Solubility in Aqueous Systems. A Working Hypothesis.- Experimental Studies of Variations of the State of Water in Living Cells.- Structural Variations in a Homologous Series of Fluorinated Tetracyano-p-Quinodimethanes.- Interlayer Properties of Expanded Silicate Structures — New Calculational Approaches Concerning Intercalation.- Intermolecular Forces and Lattice Dynamics of Molecular Crystals.- The Motion of Particles Ahead of a Solidification Front.