用CI/MBPT2方法计算汞原子激发能
All-electron Dirac-Coulomb and RECP calculations of excitation energies for mercury atom with combined CI/MBPT2 method
摘要：
在CI/MBPT 2方法框架下计算了汞原子低激发态间的跃迁能。全电子相对论计算（使用狄拉克-库仑哈密顿量）的结果与实验数据和其他四个组件的计算结果进行了比较。的RECP计算的结果进行了比较，以估计不同的RECPs的准确性与相应的全电子的结果。讨论了不同壳层关联对计算的激发能的贡献，以及不同轨道角动量下基组截断、核模型、GRECP分量高斯近似误差的影响。对所得结果的分析表明，为了在200 l/cm范围内与实验数据可靠地吻合，汞原子至少需要关联34个外电子，单电子基组应包含最多h个角动量函数.结果表明，在产生阶段，20电子GRECP可以有效地考虑4f电子的相关性。
英文摘要：
Calculations of transition energies between low-lying states of mercury atom are performed in the frame of combined CI/MBPT2 method. Results of all-electron relativistic calculations (using the Dirac-Coulomb Hamiltonian) are compared with experimental data and results of other four-component calculations. The results of the RECP calculations are compared with the corresponding all-electron results in order to estimate accuracy of different RECPs. Contributions from correlations in different shells to the calculated excitation energies as well as effects of basis set truncation at different orbital angular momenta, nuclear models, errors in gaussian approximation of the GRECP components are reported. Analysis of the obtained results shows that at least 34 external electrons of mercury atom should be correlated and the one-electron basis set should contain up to h angular momentum functions in order to reach a reliable agreement with experimental data within 200 1/cm. It is concluded that correlations of the 4f electrons can be efficiently taken into account for 20 electron GRECP at the generation stage.
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