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Chemical Applications of Atomic and Molecular Electrostatic Potentials [electronic resource] : Reactivity, Structure, Scattering, and Energetics of Organic, Inorganic, and Biological Systems / edited by Peter Politzer, Donald G. Truhlar

Author
Politzer, Peter
Published
Boston, MA : Springer US : Imprint: Springer, 1981.
Physical Description
IX, 472 pages : online resource
Additional Creators
Truhlar, Donald G. and SpringerLink (Online service)
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Contents
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.
Subject(s)
ISBN
9781475796346
Digital File Characteristics
text file PDF
Note
AVAILABLE ONLINE TO AUTHORIZED PSU USERS.
Part Of
Springer eBooks
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