论文标题
由铜或银原子与碱金属或碱 - 地 - 金属原子相互作用的高极性分子
Highly polar molecules consisting of a copper or silver atom interacting with an alkali-metal or alkaline-earth-metal atom
论文作者
论文摘要
从理论上讲，我们研究了含有$^2s $ state tate trantition-metal原子的高度极性双原子分子的性质。我们计算势能曲线，永久性偶极矩，光谱常数以及由CU或AG ATOM组成的分子的领先远程分散交流系数，与碱（Li，Na，na，k，k，rb，cs，cs，fr）或Alkaline-earth-arth-earth-arth-arth-artaTATATATATAT ATAT（BA），ca，ca，ca，sr ra，sr ra，ra，sr ra，sr，sr，sr，sr，我们使用从头开始的电子结构方法，例如耦合群集和构型相互作用方法，具有较大的高斯基集和小核相对论能量持续的伪电势。我们预测，地面电子状态的研究分子与高极化的共价或离子键强烈结合，从而产生非常大的永久性电偶极矩。我们发现，极具兴奋的振动水平具有最大的电偶极矩，例如，CSAG的$ \ $ debye超过13 $ \，$ 6 $ \，$ debye for Baag。还报告了CU $ _2 $，AG $ _2 $和CUAG的结果。研究的分子可能会发现在超电极偶极多体物理学，受控化学或精确测量实验中的应用。
We theoretically investigate the properties of highly polar diatomic molecules containing $^2S$-state transition-metal atoms. We calculate potential energy curves, permanent electric dipole moments, spectroscopic constants, and leading long-range dispersion-interaction coefficients for molecules consisting of either a Cu or Ag atom interacting with an alkali-metal (Li, Na, K, Rb, Cs, Fr) or alkaline-earth-metal (Be, Mg, Ca, Sr, Ba, Ra) atom. We use ab initio electronic structure methods, such as the coupled cluster and configuration interaction ones, with large Gaussian basis sets and small-core relativistic energy-consistent pseudopotentials. We predict that the studied molecules in the ground electronic state are strongly bound with highly polarized covalent or ionic bonds resulting in very large permanent electric dipole moments. We find that highly excited vibrational levels have maximal electric dipole moments, e.g., exceeding 13$\,$debye for CsAg and 6$\,$debye for BaAg. Results for Cu$_2$, Ag$_2$, and CuAg are also reported. The studied molecules may find application in ultracold dipolar many-body physics, controlled chemistry, or precision measurement experiments.
