معالجة كميّة للتوزيع الإلكتروني لجزيئة الماء باستعمال طريقة الإهمال التام للتداخل التفاضلي CNDO

Abstract EN

The electronic distribution of water molecule is studied theoretically in this work, using the complete Neglect of differential overlap (CNDO) semi empirical method.

The wave functions used to describe this system are of the type STO-3G depends on the Hartree-Fock equations for restricted systems.

The calculations contains the geometry optimization, total energy of the molecule in a.u, the eigenvalues and eigenfunctions ( atomic orbital coefficients).

A good accuracy appears from comparing the results with respect to numerical methods.

In addition that this method is quicker than of the numerical methods.