摘要
本文概括地介绍了量子化学的研究方法,讨论了各种量子化学计算方法的发展现状及其在结构化学中的应用,指出X_α方法和从头计算法是计算含重元素化合物的最有效方法。
This paper introduces the study methods of quantum chemistry and discusses the progress of the calculation methods of quantum chemistry at present and its applications in the structural chemistry, and indicates that the X_a and the ab initio calculation are the most effective methods to calculate compounds containing heavy element.
出处
《中山大学研究生学刊（自然科学与医学版）》
2000年第4期61-67,共7页
Journal of the Graduates Sun YAT-SEN University(Natural Sciences.Medicine)
