Chemical Applications of Atomic and Molecular Electrostatic Potentials: Reactivity, Structure, Scattering, and Energetics of Organic, Inorganic, and Biological Systems

Chemical Applications of Atomic and Molecular Electrostatic Potentials: Reactivity, Structure, Scattering, and Energetics of Organic, Inorganic, and Biological Systems

by Peter Politzer, Donald G. Truhlar
     
 

ISBN-10: 0306406578

ISBN-13: 9780306406577

Pub. Date: 03/28/1981

Publisher: Springer US

Product Details

ISBN-13:
9780306406577
Publisher:
Springer US
Publication date:
03/28/1981
Pages:
472
Product dimensions:
6.14(w) x 9.21(h) x 1.06(d)

Table of 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.

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