极性和顺磁性RbSr分子基态和激发态性质的比较研究
Ground and excited state properties of the polar and paramagnetic RbSr molecule: a comparative study
摘要：
本文研究了铷锶的电子结构，铷锶是一种在其自身框架内同时具有永磁和电偶极矩的分子，可以用外场对其进行操纵。两个互补的从头计算方法用于基态和最低激发态：第一，一种方法依赖于优化的有效核心电位与核心极化电位的基础上，一个完整的配置相互作用，涉及三个价电子，第二，一种方法使用一个小尺寸的有效核心电位与19个相关的电子在耦合簇理论的框架。我们已经发现这两种方法之间的基态属性，包括永久偶极矩非常好的协议。我们集中研究了与量子简并气体实验相关的两个最低渐近线Rb（5p）+Sr（5s）和Rb（5s）+Sr（5s5p）的激发态。我们还给出了Hund c）情形下由原子自旋轨道常数得到的势曲线。这些潜在的曲线是一个很好的起点，使用高分辨率光谱的分子结构的实验研究。
英文摘要：
This paper deals with the electronic structure of RbSr, a molecule possessing both a permanent magnetic and electric dipole moment in its own frame allowing its manipulation with external fields. Two complementary ab-initio approaches are used for the ground and lowest excited states: first, an approach relying on optimized effective core potentials with core polarization potentials based on a full configuration interaction involving three valence electrons, and second, an approach using a small-size effective core potential with 19 correlated electrons in the framework of coupled-cluster theory. We have found excellent agreement between these two approaches for the ground state properties including the permanent dipole moment. We have focused on studies of excited states correlated to the two lowest asymptotes Rb(5p)+Sr(5s) and Rb(5s)+Sr(5s5p) relevant for ongoing experiments on quantum degenerate gases. We present also the Hund c) case potential curves obtained using atomic spin-orbit constants. These potential curves are an excellent starting point for experimental studies of molecular structure of RbSr using high-resolution spectroscopy.
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