随着量子化学计算技术的发展,用量子化学来定量地处理和解决科学问题的对象愈加广泛。本文简单地介绍了分子轨道(简称MO,下同)计算应用于核化学、放射化学和同位素化学,诸如对萃取剂性能的理论分析、放射核素衰变对分子稳定性的影响、同位素效应的计算和在核药物化学中的应用。 With the development of quantum chemical calculation technology, the object of using quantum chemistry to quantitatively process and solve scientific problems is more extensive. This article briefly introduces the molecular orbital (MO, the same below) calculations applied to nuclear chemistry, radiochemistry and isotope chemistry, such as theoretical analysis of the extractant properties, the effect of decay of radionuclides on the stability of molecules, the calculation of isotope effects And in the nuclear medicine chemistry application.