Kimika Fakultatea, Euskal Herriko Unibertsitatea and Donostia International Physics Center (DIPC), P.K. 1072, 20080 Donostia, Euskadi, Spain.
J Phys Chem A. 2010 May 20;114(19):6007-15. doi: 10.1021/jp1016328.
The results of a computational study with multiconfigurational quantum chemical methods on actinide monoxides (AnO) and dioxides (AnO(2)) for An = Th, Pa, U, Np, Pu, Am, and Cm, are presented. First and second ionization energies were determined and compared with experimental values, when available. The trend along the series is analyzed in terms of the electronic configurations of the various species. The agreement with experiment is excellent in most cases. Of particular interest is the first ionization of PuO(2). We applied cutting-edge theoretical methods to refine the ionization energy, but our computed data fall in the range of approximately 6 eV and not in the approximately 7 eV region as the experiment dictates. Such a system requires further computational and experimental attention.
呈现了使用多组态量子化学方法对锕系元素一氧化物（AnO）和二氧化物（AnO(2)）（An = Th、Pa、U、Np、Pu、Am 和 Cm）进行的计算研究结果。确定了第一和第二电离能，并在可用时与实验值进行了比较。根据各种物种的电子构型分析了沿该系列的趋势。在大多数情况下，与实验结果非常吻合。特别值得注意的是 PuO(2)的第一次电离。我们应用最先进的理论方法来优化电离能，但我们计算的数据落在大约 6 eV 的范围内，而不是实验所要求的大约 7 eV 范围内。这样的系统需要进一步的计算和实验关注。
