Actions for Determination of Liquid Water Structure [electronic resource] : Coordination Numbers for Ions and Solvation for Biological Molecules

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Determination of Liquid Water Structure [electronic resource] : Coordination Numbers for Ions and Solvation for Biological Molecules / by Enrico Clementi

Author
Clementi, Enrico
Published
Berlin, Heidelberg : Springer Berlin Heidelberg, 1976.
Physical Description
VI, 107p : online resource
Additional Creators
SpringerLink (Online service)
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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.
Subject(s)
ISBN
9783642930522
Digital File Characteristics
text file PDF
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AVAILABLE ONLINE TO AUTHORIZED PSU USERS.
Part Of
Springer eBooks
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