Determination of Liquid Water Structure Coordination Numbers for Ions and Solvation for Biological Molecules
One should distinguish between coordination numbers and hydration numbers. Following Bockris
| Main Author: | |
|---|---|
| Format: | eBook |
| Language: | English |
| Published: |
Berlin, Heidelberg
Springer Berlin Heidelberg
1976, 1976
|
| Edition: | 1st ed. 1976 |
| Series: | Lecture Notes in Chemistry
|
| Subjects: | |
| Online Access: | |
| Collection: | Springer Book Archives -2004 - Collection details see MPG.ReNa |
Table of Contents:
- 1. Description of a Chemical System as a Set of m Fixed Nuclei and n Electrons
- 1.1 Introduction
- 1.2 The SCF-LCAO-MO Approximation
- 1.3 The Correlation Energy Correction
- 1.4 Statistical Estimate of the Correlation Energy
- 1.5 Configuration Interaction
- 1.6 Combination of Statistical Methods and C.I. Techniques
- 1.7 Molecular Extra Correlation Energy
- 1.8 Choice of the Basis Set for the SCF-LCAO-MO Functions
- 1.9 Electron Population Analyses
- 1.10 Bond Energy Analyses in a Single Molecule
- 1.11 Bond Energy Analyses for Molecular Complexes
- 1.12 Bond Energy Analyses to Derive Chemical Structural Formulas
- 1.13 References
- 2. Structure of Liquid Water as a Test Case
- 2.1 Introduction
- 2.2 Approximate Hartree-Fock Potential for the Water Dimer
- 2.3 Polymers of Water Molecules in the Hartree-Fock Approximation
- 2.4 Monte Carlo Simulation of Liquid Water Using an Hartree-Fock Potential
- 2.5 Structure of Liquid Water Using an Accurate Potential
- 2.6 References
- 3. Coordination Numbers and Solvation Shells
- 3.1 Introduction
- 3.2 Structure of Water Arounds Ion Pairs
- 3.3 The Three-body Effects
- 3.4 More Accurate Determination of the Coordination Numbers for Ions
- 3.5 Solvation Potentials for Amino Acids
- 3.6 Conclusions
- 3.7 References