Analytical calculation of atomic and molecular electrostatic potentials from the Poisson equation |
| |
Authors: | S Srebrenik H Weinstein R Pauncz |
| |
Institution: | Department of Chemistry, Technion-Israel Institute of Technology, Haifa, Israel |
| |
Abstract: | An analytic formulation is given for the total potential in atomic and molecular systems, based on the electrostatic approach from the Hellmann-Feynman theorem. The potential function is obtained from the analytic solution of the Poisson equation using charge densities expressed as a superposition of gaussian functions. The method is independent of the specific LCAO approximation used for the calculation of the charge distribution function. The calculation of the potential and its derivatives to a rapid algorithm form, which can be used for the evaluation of various electronic properties and the treatment of experimental situation, even for large molecular systems. |
| |
Keywords: | |
本文献已被 ScienceDirect 等数据库收录! |
|