Determination of liquid water structure : coordination numbers for ions and solvation for biological molecules /
Enrico Clementi.
Bok Engelsk 1976 · Electronic books.
| Omfang | 1 online resource (VI, 107 p.)
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| Utgave | 1st ed. 1976.
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| Opplysninger | Bibliographic Level Mode of Issuance: Monograph. - 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.
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| Emner | |
| Sjanger | |
| Dewey | |
| ISBN | 3-642-93052-2
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