New Software for Projection Operator Calculations in Chemistry
نوع المنشور
بحث أصيل
المؤلفون
  • H.S. Helal
  • A.A. Sayda
  • M. Awad
  • M. Najeb

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

المجلة
العنوان
International Arab Journal of Information Technology
الناشر
--
بلد الناشر
فلسطين
نوع المنشور
Both (Printed and Online)
المجلد
--
السنة
1970
الصفحات
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