Tl基态自旋轨道分裂和TlH光谱性质的GRECP/MRD-CI计算
GRECP/MRD-CI calculations of the spin-orbit splitting in the ground state of Tl and of the spectroscopic properties of TlH
摘要：
采用广义相对论有效实势（GRECP）方法和多参考单、双激发组态相互作用（MRD-CI）方法，计算了Tl原子$^2P^o$基态的自旋轨道（SO）分裂和TlH的$^2P^o$基态的光谱常数.采用21电子T1的GRECP，并借助能级移动技术冻结了外核5s和5 p赝旋量。本文发展了相对论多参考态的自旋轨道选择方案和相应的程序，并应用于计算。在这个过程中，相关性和自旋轨道相互作用都被考虑在内。[4，4，4，3，2]基组被优化用于Tl原子并用于TlH计算。与实验数据（$R_e=1.868 Å, ω_e=1391 cm^{-1}, D_e=2.06 eV$）比较，发现TlH基态的平衡距离、振动频率和离解能（$R_e=1.870 Å, ω_e=1420 cm^{-1}, D_e=2.049 eV$）非常吻合.
英文摘要：
The generalized relativistic effective core potential (GRECP) approach is employed in the framework of multireference single- and double-excitation configuration interaction (MRD-CI) method to calculate the spin-orbit (SO) splitting in the $^2P^o$ ground state of the Tl atom and spectroscopic constants for the $0^+$ ground state of TlH. The 21-electron GRECP for Tl is used and the outer core 5s and 5p pseudospinors are frozen with the help of the level shift technique. The spin-orbit selection scheme with respect to relativistic multireference states and the corresponding code are developed and applied in the calculations. In this procedure both correlation and spin-orbit interactions are taken into account. A [4,4,4,3,2] basis set is optimized for the Tl atom and employed in the TlH calculations. Very good agreement is found for the equilibrium distance, vibrational frequency, and dissociation energy of the TlH ground state ($R_e=1.870 Å, ω_e=1420 cm^{-1}, D_e=2.049 eV$) as compared with the experimental data ($R_e=1.868 Å, ω_e=1391 cm^{-1}, D_e=2.06 eV$).
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