استفاده از روشهای شوستر ، میانگین و کنفورمرهای وابسته در محاسبات قدرت پیوند هیدروژنی ترکیبات بتادی کربونیل

on this project we try to calculated power of hydrogen on dycarbonil compound in different ways ; the first way is shoster way , for sain power of hydrogen notice the different power between central conforms on it and main conform that’s didn’t have hydrogen joint . or in other way different of energy between open and close form. second way, is average way? this is for way that studied conforms. in this way we try to confirm all of the conforms in system. and then divided conforms that are involved in hydrogen goint consist of their kind and at the end we get average from conforms that didn’t have hydrogen joint. third way is depended conforms. in this way we calculated energy from depended conforms. 3 roamer and involved conform made one square termodinamic and in it has two way to calculate energy . squares and roots that use in it was ; mp2/6-311g(d,p) , b3lyp/6-311g(d,p) , b3lyp/6-31g(d,p)