论文标题
使用$ LS $耦合和双组的相对论两电子原子和分子能量：三胞胎对单线状态的作用
Relativistic two-electron atomic and molecular energies using $LS$ coupling and double groups: role of the triplet contributions to singlet states
论文作者
论文摘要
三胞胎的贡献计算为1和2 $^1s^\ text {e} _0 $状态，$ 1 \^1s^1s^1s^\ text {e} _0 $ li $^+$的状态和为$ {^{2+}}} $ x \^$ x \^1σ_^$通过广泛使用双组对称性（相当于原子系统的$ ls $耦合）分子，在NoPair Dirac-Coulomb-Breit-Breit波方程的变化溶液过程中。 NoPAIR DIRAC-COULOMB-BREIT能量使用与非相关性能量优化的显式相关的高斯基础，在每十亿个相对精度内收敛。三胞胎扇区对变异能量的贡献的$α$良好结构常数依赖性为$α^4e_ \ text {h} $在领先顺序上，与文献所获得的正式扰动理论一致。
The triplet contribution is computed to the 1 and 2 $^1S^\text{e}_0$ states of the He atom, to the $1\ ^1S^\text{e}_0$ state of the Li$^+$ and Be${^{2+}}$ ions, and to the $X\ ^1Σ_\text{g}^+$ ground state of the H$_2$ molecule by extensive use of double-group symmetry (equivalent to $LS$ coupling for the atomic systems) during the course of the variational solution of the no-pair Dirac-Coulomb-Breit wave equation. The no-pair Dirac-Coulomb-Breit energies are converged within a sub-parts-per-billion relative precision using an explicitly correlated Gaussian basis optimized to the non-relativistic energies. The $α$ fine-structure constant dependence of the triplet sector contribution to the variational energy is $α^4E_\text{h}$ at leading order, in agreement with the formal perturbation theory result available from the literature.
