Department of Physics and Astronomy, Vanderbilt University, Nashville, Tennessee 37235, USA.
J Chem Phys. 2012 Sep 14;137(10):104315. doi: 10.1063/1.4742764.
Benchmark variational calculations are performed for the six lowest states of the (1)P(o) 1s(2)2snp state series of the (9)Be atom. The wave functions of the states are expanded in terms of all-particle, explicitly correlated Gaussian basis functions and the effect of the finite nuclear mass is directly included in the calculations. The exponential parameters of the Gaussians are variationally optimized using the analytical energy gradient determined with respect to those parameters. Besides providing reference non-relativistic energies for the considered states, the calculations also allow to assess the accuracy of the experimental energies of the (1)P(o) 1s(2)2s6p and 1s(2)2s7p states and suggest their refinement.
为 (9)Be 原子的 (1)P(o) 1s(2)2snp 态系列的六个最低能级进行基准变分计算。用全粒子、显式相关高斯基函数展开态波函数，并在计算中直接包含有限核质量的影响。用相对于这些参数确定的解析能量梯度对高斯的指数参数进行变分优化。除了为所考虑的态提供参考的非相对论能量外，计算还可以评估 (1)P(o) 1s(2)2s6p 和 1s(2)2s7p 态的实验能量的准确性，并建议对其进行改进。
