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首页> 外文期刊>International Journal of Quantum Chemistry >GRECP/MRD-CI calculations of spin-orbit splitting in ground state of TI and of spectroscopic properties of TIH
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GRECP/MRD-CI calculations of spin-orbit splitting in ground state of TI and of spectroscopic properties of TIH

机译：TI基态自旋轨道分裂和TIH光谱性质的GRECP / MRD-CI计算

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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 splitting in the P-2(0) 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 Angstrom, omega (e) = 1420 cm(-1) D-e = 2.049 eV) as compared with the experimental data (R-e = 1.872 Angstrom, omega (e) = 1391 cm(-1) D-e = 2.06 eV). (C) 2001 John Wiley & Sons, Inc. [References: 54]
机译：在多参考单激发和双激发配置相互作用（MRD-CI）方法的框架中采用广义相对论有效核心势（GRECP）方法来计算P-2（0）基态的自旋轨道分裂TlH的0（+）基态的Tl原子和光谱常数。使用用于T1的21电子GRECP，并借助电平转换技术冻结外核5s和5p假棘。针对相对论多参考状态的自旋轨道选择方案和相应的代码被开发并应用于计算中。在该过程中，相关性和自旋轨道相互作用都被考虑在内。 [4、4、4、3、2]基集针对T1原子进行了优化，并用于T1H计算中。与实验数据相比，TlH基态的平衡距离，振动频率和离解能（Re = 1.870埃，Ω（e）= 1420 cm（-1）De = 2.049 eV）有很好的一致性（ Re = 1.872埃，欧米茄（e）= 1391 cm（-1）De = 2.06 eV）。 （C）2001 John Wiley＆Sons，Inc. [参考：54]

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