عنوان

Determination of Liquid Water Structure :

3540078703

3642930522

9783540078708

9783642930522

b575768

Determination of Liquid Water Structure :

[Book]

Coordination Numbers for Ions and Solvation for Biological Molecules

by Enrico Clementi.

Berlin, Heidelberg

Springer Berlin Heidelberg

1976

(VI, 107 pages)

Lecture notes in chemistry, 2.

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.

One should distinguish between coordination numbers and hydration numbers. Following Bockris.

Biochemistry.

Chemistry.

Physical organic chemistry.

by Enrico Clementi.

Enrico Clementi

[Book]

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