A new charge analysis derived from the results of semi-emprical MO-Lcao calculation


Yilmaz H., Ceyhan E. C. , GÜZEL Y.

Journal of the Korean Chemical Society, vol.56, no.2, pp.195-200, 2012 (Refereed Journals of Other Institutions) identifier

  • Publication Type: Article / Article
  • Volume: 56 Issue: 2
  • Publication Date: 2012
  • Doi Number: 10.5012/jkcs.2012.56.2.195
  • Title of Journal : Journal of the Korean Chemical Society
  • Page Numbers: pp.195-200

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.