New Software for Projection Operator Calculations in Chemistry

Hikmat S. Hilal's picture
Journal Title, Volume, Page: 
International Arab Journal of Information Technology
H.S. Helal
Current Affiliation: 
Department of Chemistry, An-Najah National University, P.O. Box 7, Nablus, Palestine
A.A. Sayda
M. Awad
M. Najeb
Preferred Abstract (Original): 

In this work, we constructed new software to solve mathematical equations (wave functions). The equations are used in so-called "Projection Operator Method". The method is used to construct Symmetry Adapted Linear Combinations σ-SALCs and π-SALCs for chemical molecules belonging to well known point group. This problem must solve manually solution For each point group a manual solution is discussed and shown. We then develop software that gives a computerized solution for each point group, which takes an incomparable time with a manual solution. The outputs of the software completely matched the manual solutions; which shows credibility of our software. The methodology followed in software construction is also shown here