Department of Physics and Astronomy, Vanderbilt University, Nashville, Tennessee 37235, USA.
J Chem Phys. 2012 Apr 7;136(13):134305. doi: 10.1063/1.3698584.
Accurate quantum-mechanical nonrelativistic variational calculations are performed for the nine lowest members of the (2)P(o) Rydberg series (1s(2)np(1), n = 2, ..., 10) of the lithium atom. The effect of the finite nuclear mass is included in the calculations allowing for determining the isotopic shifts of the energy levels. The wave functions of the states are expanded in terms of all-electron explicitly correlated Gaussian functions. The exponential parameters of the Gaussians are variationally optimized with the aid of the analytical energy gradient determined with respect to those parameters. The calculated state energies are compared with the available experimental data.
准确的量子力学非相对论变分计算应用于锂原子的（2）P(o) 里德堡系列（1s(2)np(1)，n = 2，...，10）的九个最低成员。计算中包括有限核质量的影响，以确定能级的同位素位移。状态的波函数展开为全电子显式相关的高斯函数。借助于相对于这些参数确定的分析能量梯度，对高斯的指数参数进行变分优化。计算出的状态能量与可用的实验数据进行比较。
