Chemical Applications of Atomic and Molecular Electrostatic Potentials [E-Book] : Reactivity, Structure, Scattering, and Energetics of Organic, Inorganic, and Biological Systems / edited by Peter Politzer, Donald G. Truhlar.
On March 26-27, 1980, a symposium organized by one of us (P. P. ) was held at the l79th American Chemical Society National ~1eeting in Houston, Texas, under the sponsorship of the Theoretical Chemistry Subdivision of the Division of Physical Chemistry. The symposium was entitled "The Role of th...
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Full text |
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Personal Name(s): | Politzer, Peter, editor |
Truhlar, Donald G., editor | |
Imprint: |
Boston, MA :
Springer,
1981
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Physical Description: |
X, 472 p. online resource. |
Note: |
englisch |
ISBN: |
9781475796346 |
DOI: |
10.1007/978-1-4757-9634-6 |
Subject (LOC): |
- 1. Introduction
- I. Atoms, Molecules and Complexes in the Gas Phase
- 2. Relationships between the Energies of Atoms and Molecules and the Electrostatic Potentials at their Nuclei
- 3. Correlation Energies from Hartree-Fock Electrostatic Potentials at Nuclei and Generation of Electrostatic Potentials from Asymptotic and Zero-Order Information
- 4. The Bare-Nuclear Potential as Harbinger for the Electron Density in a Molecule
- 5. Atomic Multipole Expansions of Molecular Charge Densities. Electrostatic Potentials
- 6. Some Relationships between Different Uses of the Electrostatic Potential
- 7. Electrostatic Potential of Free Molecules Derived from Electron Diffraction Results
- 8. Effective Potentials for Intermediate-Energy Electron Scattering: Testing Theoretical Models
- 9. Adiabatic Polarization Potentials for the Water and Nitrogen Molecules. A Comparison of Large and Small Basis Sets
- 10. Energy Decomposition Analysis of Molecular Interactions
- 11. The Role of the Electrostatic Potential in Modeling Hydrogen Bonding and Other Non-Covalent Interactions
- 12. Use of the Electrostatic Potential as a Guide to Understanding Molecular Properties
- 13. The ?-Fluoro Effect: An Empirical Use of Atomic Electrostatic Potentials
- II. Biomolecules
- 14. Electrostatic Potentials as Descriptors of Molecular Reactivity: The Basis for some Successful Predictions of Biological Activity
- 15. Electrostatic Molecular Potential Contour Maps from Ab-initio Calculations. 1. Biologically Significant Molecules. 2. Mechanism of Cationic Polymerization
- 16. The Electrostatic Molecular Potential of the Nucleic Acids
- III. Crystal Phase
- 17. Electrostatic Potentials in Crystals
- 18. Pseudomolecular Electrostatic Potentials from X-ray Diffraction Data
- 19. Transition Metal Ions as Probes of the Molecular Electrostatic Potential: The Case for the Nucleic Acid Bases Cytosine and Guanine.