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首页> 外文期刊>The Journal of Chemical Physics >Ab initio study of the RbSr electronic structure: Potential energy curves, transition dipole moments, and permanent electric dipole moments
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Ab initio study of the RbSr electronic structure: Potential energy curves, transition dipole moments, and permanent electric dipole moments

机译：从头开始研究RbSr电子结构：势能曲线，跃迁偶极矩和永久电偶极矩

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摘要

Excited states and the ground state of the diatomic molecule RbSr were calculated by post Hartree-Fock molecular orbital theory up to 22 000 cm(-1). We applied a multireference configuration interaction calculation based on multiconfigurational self-consistent field wave functions. Both methods made use of effective core potentials and core polarization potentials. Potential energy curves, transition dipole moments, and permanent electric dipole moments were determined for RbSr and could be compared with other recent calculations. We found a good agreement with experimental spectra, which have been obtained recently by helium nanodroplet isolation spectroscopy. For the lowest two asymptotes (Rb (5s S-2) + Sr (5s4d P-3 degrees) and Rb (5p P-2 degrees) + Sr (5s(2) S-1)), which exhibit a significant spin-orbit coupling, we included relativistic effects by two approaches, one applying the Breit-Pauli Hamiltonian to the multireference configuration interaction wave functions, the other combining a spin-orbit Hamiltonian and multireference configuration interaction potential energy curves. Using the results for the relativistic potential energy curves that correspond to the Rb (5s S-2) + Sr (5s4d P-3 degrees) asymptote, we have simulated dispersed fluorescence spectra as they were recently measured in our lab. The comparison with experimental data allows to benchmark both methods and demonstrate that spin-orbit coupling has to be included for the lowest states of RbSr. (C) 2014 AIP Publishing LLC.
机译：双原子分子RbSr的激发态和基态是根据Hartree-Fock分子轨道理论计算得出的，最高可达22000 cm（-1）。我们应用了基于多配置自洽场波函数的多参考配置交互计算。两种方法都利用有效的核心电势和核心极化电势。确定了RbSr的势能曲线，跃迁偶极矩和永久电偶极矩，可以与其他近期计算进行比较。我们发现与最近通过氦纳米液滴分离光谱法获得的实验光谱有很好的一致性。对于最低的两个渐近线（Rb（5s S-2）+ Sr（5s4d P-3度）和Rb（5p P-2度）+ Sr（5s（2）S-1）），它们表现出明显的自旋轨道耦合，我们通过两种方法包括相对论效应，一种是将Breit-Pauli Hamiltonian应用于多参考组态相互作用波函数，另一种是结合了自旋轨道哈密顿量和多参考组态相互作用势能曲线。使用对应于Rb（5s S-2）+ Sr（5s4d P-3度）渐近线的相对论势能曲线的结果，我们模拟了最近在实验室中测量的分散荧光光谱。与实验数据的比较允许对这两种方法进行基准测试，并证明对于RbSr的最低状态必须包括自旋轨道耦合。 （C）2014 AIP Publishing LLC。

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