Atomic and molecular energies as functionals of the electrostatic potential |
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| Authors: | P Politzer |
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| Institution: | (1) Department of Chemistry, University of New Orleans, New Orleans, LA 70148, USA |
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| Abstract: | Starting from the Hohenberg–Kohn theorem, atomic and molecular energies have been expressed rigorously as functionals of the electronic electrostatic potential, Velec(r). Explicit formulations have been derived for the functionals representing the kinetic energy and electronic interaction contributions to the total energies.Acknowledgements. The assistance of Dr. Jane S. Murray is greatly appreciated.Contribution to the Jacopo Tomasi Honorary Issue |
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| Keywords: | Electrostatic potentials Energies Electronic density |
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