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本文概括介绍了相对论量子化学的新进展,详细讨论了相对伦效应的本质,介绍了相对论计算的基本原理和计算方法的新发展,指出相对论DV-Xa法和有效势法是计算含重元素化合物的最有效方法。
This paper gives a general introduction to the new progress of relativistic quantum chemistry, discusses the essence of the relativistic effect in detail, introduces the basic principle of relativity calculation and the new development of the calculation method. It points out that the relativistic DV-Xa method and the effective potential method The most effective way.