Theoretical Treatments of Hydrogen Bonding

Dušan Hadži (Edited by), D Hadzi (Author)

9780471973959, Wiley

Hardback, published 23 October 1997

332 pages
25 x 19.8 x 2.5 cm, 0.85 kg

Ein topaktueller Text zu einem zentralen Thema der physikalischen Chemie! In Beiträgen renommierter Autoren sind die neuesten theoretischen Ansätze zur Behandlung von Wasserstoffbrückenbindungen in den verschiedensten Systemen zusammengestellt. Einen besonderen Schwerpunkt bildet die Bedeutung der Wasserstoffbrücken in biologischen Systemen.

The Hydrogen bond: An electrostatic Interaction?;
Ab initio methods applied to hydrogen bonded systems;
Density functional theory and it's application to hydrogen bonded systems;
Ab initio GIAO magnetic shielding tensor for hydrogen bonded systems;
Hydrogen bonding by semiempirical molecular orbital methods;
Simulating proton transfer processes: quantum dynamics embedded in a classical environment;
Theory of solvent effects and the description of chemical reactions. Proton and hydride transfer processes;
Infrared spectra of hydrogen bonds: basic theories;
Infrared pump-probe spectroscopy of water on pico and subpicosecond time scales;
Hydrogen bonding and nuclear magnetic relaxation in liquids;
Collective behaviour of hydrogen bonds in ferroelectrics and proton gasses;
Computational experiments on hydrogen bonded systems: from gas phase to solutions;
On hydrogen bond computations in very large chemical systems.

Subject Areas: Chemistry [PN]