عنوان

Determination of Liquid Water Structure :

(Number (ISBN

3540078703

(Number (ISBN

3642930522

(Number (ISBN

9783540078708

(Number (ISBN

9783642930522

Number

b575768

Title Proper

Determination of Liquid Water Structure :

General Material Designation

[Book]

Other Title Information

Coordination Numbers for Ions and Solvation for Biological Molecules

First Statement of Responsibility

by Enrico Clementi.

Place of Publication, Distribution, etc.

Berlin, Heidelberg

Name of Publisher, Distributor, etc.

Springer Berlin Heidelberg

Date of Publication, Distribution, etc.

1976

Specific Material Designation and Extent of Item

(VI, 107 pages)

Series Title

Lecture notes in chemistry, 2.

Text of Note

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.

Text of Note

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

Biochemistry.

Chemistry.

Physical organic chemistry.

Class number

Book number

by Enrico Clementi.

Enrico Clementi

Electronic name

[Book]

Y