Abstract: The geometries of \~+ complexes are optimized by the semi-empirical quantum mechanics method——ZINDO/1 and many physical and chemical descriptors are obtained. Step multiple regression between these descriptors and heart initial uptake is done and an equation is obtained. New uptake mechanism is proposed: the complexes with low polarity might be passively transported into the myocardium cell, and would be "trapped" by proteins with negative charge on the membrane mitochondria because of the Q~+max) of the complexes.