Calculation of ground- and excited-state potential energy curves for the Hg-2 molecule in a pseudopotential approach
Calculation of ground- and excited-state potential energy curves for the Hg-2 molecule in a pseudopotential approach
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DOI：
10.1016/s0301-0104(96)00305-9
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发表时间：
1997-01-15
期刊：
影响因子：
2.3
通讯作者：
Preuss, H
中科院分区：
文献类型：
--
作者：
Czuchaj, E;Rebentrost, F;Preuss, H
用SCF和MRCI方案计算了Hg-2二聚体的电子态势能曲线，其中核心电子用从头算准相对论能量调整赝势表示.计算了离解为Hg（S-1）+Hg（S-1，P-3，P-1，7S（3）S，7s（1）S，7 p（3）P，7 p（1）P）渐近线的分子态。根据“分子中的原子”模型，以半经验的方式将计算出的势能曲线分成自旋轨道分量。与已知的实验数据的比较表明，理论和实验之间的整体良好的协议，虽然理论的潜力有点太浅。
Potential energy curves for electronic states of the Hg-2 dimer are calculated using the SCF and MRCI scheme for the four valence electrons of the system, with the core electrons represented by ab initio quasirelativistic energy adjusted pseudopotentials. Computations are performed for the molecular states that dissociate to the Hg(S-1)+Hg(S-1, P-3, P-1, 7S(3)S, 7s(1)S, 7p(3)P, 7p(1)P) asymptotes. The calculated potential curves are split into spin-orbit components in a semiempirical manner following the ''atoms-in-molecules'' model. Comparison of the derived potentials with known experimental data shows overall good agreement between theory and experiment, although the theoretical potentials are somewhat too shallow.