Download Chemical Applications of Atomic and Molecular Electrostatic by Peter Politzer, Donald G. Truhlar PDF

By Peter Politzer, Donald G. Truhlar

On March 26-27, 1980, a symposium prepared by means of one among us (P. P. ) used to be held on the l79th American Chemical Society nationwide ~1eeting in Houston, Texas, below the sponsorship of the Theoretical Chemistry Subdivision of the department of actual Chemistry. The symposium was once entitled "The position of the Electrostatic capability in Chemistry," and it served as a stimulus for this booklet. the unique scope and insurance were broadened, despite the fact that; integrated the following, as well as contributions from the 11 invited symposium audio system and of the poster-session individuals, are 4 papers that have been particularly invited for this booklet. moreover, numerous authors have taken this chance to give no less than partial experiences of the parts being mentioned. many of the manuscripts have been accomplished within the past due spring and early summer time of 1980. we are hoping that this e-book will in achieving targets: First, we're attempting to supply an total photograph, together with contemporary advances, of present chemical examine, either basic and utilized, related to the electrostatic power. moment, we wish to express an appreci­ ation of either the powers and likewise the constraints of the electro­ static strength technique. to be able to in achieving those ambitions, we now have chosen members whose examine components offer a truly vast assurance of the sphere. through the ebook, now we have used a. u.

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

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Jaffe, Electronegativity. II. Bond and orbital electronegativities, J. Am. Chem. Soc. 85:148 (1963); G. Klopman, A semiempirical treatment of molecular structures. I. Electronegativity and atomic terms, J. Am. Chem. Soc. 86:1463 (1964); N. C. Baird, J. M. Sichel and M. A. Whitehead, A molecular orbital approach to electronegativity equalization, Theoret. Chim. Acta 11:38 (1968) • R. T. Sanderson, An interpretation of bond lengths in alkali halide gas molecules, J. Am. Chem. Soc. 74:272 (1952); R.

Acta 2:406 (1964). P. Politzer, Electrostatic potential - electronic density relationships in atoms, J. Chem. Phys. 72:3027 (1980). E. , San Jose, CA (1965). P. Politzer and R. G. Parr, Separation of core and valence regions in atoms, J. Chem. Phys. 64:4634 (1976). S. Fliszar and H. Henry, Charge distributions and chemical effects. XVI. Valence electron energies in atoms and ions, J. Chem. Phys. 67:2345 (1977); S. Fliszar, Charge distributions and chemical effects. XVII. Valence region energies and electronegativity of atoms and charged species, J.

W. Moskowitz, Linear homogeneous constrained variation procedure for molecular wavefunctions, J. Chem. Phys. 50:2216 (l969); T. H. , R. M. Pitzer and S. Aung, Near Hartree-Fock calculations on the ground state of the water molecule: Energies, ionization potentials, force constants, and one-electron properties, J. Chem. Phys. 57:5044 (1972); D. G. Truh1ar, F. A. Van-Catledge and T. H. Dunning, ab initio and semi-empirical calculations of the static potential for electron scattering off the nitrogen molecule, J.

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