Chemical Applications of Atomic and Molecular Electrostatic Potentials. Reactivity, Structure, Scattering, and Energetics of Organic, Inorganic, and Biological Systems. Politzer, P., Truhlar, D.G. (Editor).

Politzer, P., Truhlar, D.G. (Editor).

ISBN 10: 0306406578 / ISBN 13: 9780306406577

Editore: Plenum Press, New York, 1981

Riguardo questo articolo

Chemical Applications of Atomic and Molecular Electrostatic Potentials. Reactivity, Structure, Scattering, and Energetics of Organic, Inorganic, and Biological Systems. In deutscher Sprache. pages.

Codice articolo BN132426

Dati bibliografici

• Titolo: Chemical Applications of Atomic and Molecular Electrostatic Potentials. Reactivity, Structure, Scattering, and Energetics of Organic, Inorganic, and Biological Systems. Politzer, P., Truhlar, D.G. (Editor).
• Editore: Plenum Press, New York
• Data di pubblicazione: 1981
• Lingua: Inglese
• ISBN 10: 0306406578
• ISBN 13: 9780306406577
• Rilegatura: Rilegato
• Edizione: 1981.
• Condizione: gut
• Peso: 2000 grammi

Descrizione articolo

Riassunto

We hope that this book will achieve two goals: First, we are trying to provide an overall picture, including recent advances, of current chemical research, both fundamental and applied, involving the electrostatic potential.

Contenuti

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.