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http://dx.doi.org/10.5012/jkcs.2012.56.2.195

A New Charge Analysis Derived From the Results of Semi-Emprical Mo-Lcao Calculation  

Yilmaz, Hayriye (Erciyes University, Faculty of Pharmacy)
Ceyhan, Emre Cahit (Erciyes University, Huseyin Sahin Vocational College, Department of Computer Technology and Programing)
Guzel, Yahya (Erciyes University, Faculty of Science, Departments of Chemistry)
Publication Information
Journal of the Korean Chemical Society / v.56, no.2, 2012 , pp. 195-200 More about this Journal
Abstract
In this study we present a new approach for computing the partial atomic charge derived from the wavefunctions of molecules. This charge, which we call the "y_charge", was calculated by taking into account the energy level and orbital populations in each molecular orbital (MO). The charge calculations were performed in the software, which was developed by us, developed using the C# programming language. Partial atomic charges cannot be calculated directly from quantum mechanics. According to a partitioning function, the electron density of constituent molecular atoms depends on the electrostatic attraction field of the nucleus. Taking into account the Boltzmann population of each MO as a function of its energy and temperature we obtain a formula of partial charges.
Keywords
Partial atomic charges; Predictions of molecular properties; Coulomb potential;
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