锕系化合物的理论分子光谱学：ThO 分子
Theoretical molecular spectroscopy of actinide compounds: The ThO molecule
AI总结：
结合小芯广义相对论赝势模型与中间哈密顿量福克空间耦合簇理论，提出了一种可靠且经济的激发态建模工具，并成功应用于评估 ThO 分子低激发态的能级与辐射寿命。
摘要：
小芯广义（加特契纳）相对论赝势（GRPP）模型为含重原子分子的多电子哈密顿量提供了精确近似，确保了对非库仑电子-电子相互作用、电子自能和真空极化效应的恰当描述。将该模型与采用不完全主模型空间的中间哈密顿量福克空间耦合簇理论框架内的电子关联处理相结合，可得到用于激发态建模的可靠且经济的工具。该方法在应用于项能低于 20000 cm$^{-1}$ 的氧化钍分子激发电子态的 \textit{ab initio} 建模中进行了性能评估。激发态的辐射寿命使用有效和度量算符按簇振幅幂次的截断展开式进行了估算。
英文摘要：
The tiny-core generalized (Gatchina) relativistic pseudopotential (GRPP) model provides an accurate approximation for many-electron Hamiltonians of molecules containing heavy atoms, ensuring a proper description of the effects of non-Coulombian electron-electron interactions, electronic self-energy and vacuum polarization. Combining this model with electron correlation treatment in the frames of the intermediate Hamiltonian Fock space coupled cluster theory employing incomplete main model spaces, one obtains a reliable and economical tool for excited state modeling. The performance of this method is assessed in applications to \textit{ab initio} modeling of excited electronic states of the thorium monoxide molecule with term energies below 20000 cm$^{-1}$. Radiative lifetimes of excited states are estimated using truncated expansions of effective and metric operators in powers of cluster amplitudes.
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