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EVALUATION OF A FINITE MULTIPOLE EXPANSION TECHNIQUE FOR THE COMPUTATION OF ELECTROSTATIC POTENTIALS OF DIBENZO-P-DIOXINS AND RELATED SYSTEMS
Citation:
Murray, J., M. Grice, P. Politzer, AND J. Rabinowitz. EVALUATION OF A FINITE MULTIPOLE EXPANSION TECHNIQUE FOR THE COMPUTATION OF ELECTROSTATIC POTENTIALS OF DIBENZO-P-DIOXINS AND RELATED SYSTEMS. U.S. Environmental Protection Agency, Washington, D.C., EPA/600/J-90/017.
Description:
The electrostatic potential V(r) that the nuclei and electrons of a molecule create in the surrounding space is well established as a guide in the study of molecular reactivity, and particularly, of biological recognition processes. ts rigorous computation is, however, very demanding of computer time for large molecules, such as those of interest in recognition interactions. e have accordingly investigated the use of an approximate finite multicenter multipole expansion technique to determine its applicability for producing reliable electrostatic potentials of dibenzo-p-dioxins and related molecules, with significantly reduced amounts of computer time, at distances of interest in recognition studies. omparative analysis of the potentials of three dibenzo-p-dioxins and a substituted naphthalene molecule computed using both the multipole expansion technique and GUASSIAN 82 at the STO-5G level has been carried out. verall we find that regions of negative and positive V(r) at 1.75 A above the molecular plane are very well produced by the multipole expansion technique, with up to a twenty-fold improvement in computer time.