Sims James S, Hagstrom Stanley A
National Institute of Standards and Technology, Gaithersburg, Maryland 20878-9957, USA.
Departments of Chemistry and Computer Science, Indiana University, Bloomington, Indiana 47405, USA.
J Chem Phys. 2014 Jun 14;140(22):224312. doi: 10.1063/1.4881639.
In a previous work, Sims and Hagstrom ["Hylleraas-configuration-interaction study of the 1 (1)S ground state of neutral beryllium," Phys. Rev. A 83, 032518 (2011)] reported Hylleraas-configuration-interaction (Hy-CI) method variational calculations for the (1)S ground state of neutral beryllium with an estimated accuracy of a tenth of a microhartree. In this work, the calculations have been extended to higher accuracy and, by simple scaling of the orbital exponents, to the entire Be 2 (1)S isoelectronic sequence. The best nonrelativistic energies for Be, B(+), and C(++) obtained are -14.6673 5649 269, -24.3488 8446 36, and -36.5348 5236 25 hartree, respectively. Except for Be, all computed nonrelativistic energies are superior to the known reference energies for these states.
在之前的一项工作中，西姆斯和哈格斯特姆[《中性铍1(1)S基态的海勒拉斯组态相互作用研究》，《物理评论A》83, 032518(2011)]报告了对中性铍1(1)S基态的海勒拉斯组态相互作用(Hy-CI)方法变分计算，估计精度为十分之一微哈特里。在这项工作中，计算已扩展到更高的精度，并且通过简单缩放轨道指数，扩展到了整个Be 2(1)S等电子序列。得到的Be、B(+)和C(++)的最佳非相对论能量分别为-14.6673 5649 269、-24.3488 8446 36和-36.5348 5236 25哈特里。除了Be之外，所有计算得到的非相对论能量都优于这些态的已知参考能量。
