碱金属离子电子性质的系统趋势
Systematic trends in electronic properties of alkali hydrides
摘要：
获得偶极分子的超冷样品是当前的挑战，需要准确了解其电子性质以指导正在进行的实验。碱金属氢化物分子的永久偶极显著大于混合碱金属物质的永久偶极，并且如Taylor-Juarros等人[Eur. J. D 31，213（2004）]和Juarros等人[Phys.Rev.A73，041403（2006）]的方法，因此是分子形成的良好候选物。本文采用基于原子核表示的赝势、大高斯基组和有效核极化势的标准量子化学方法，系统地研究了碱金属氢化物LiH到CsH的电子性质，以讨论它们的电子性质。行为的一般趋势。我们计算（第一次为NaH，KH，RbH和CsH）的变化，其静态极化率与核间距。此外，除了潜在的曲线，我们确定准确的值的永久和过渡偶极矩的基态和激发态取决于核间距离。根据文献中的大量其他数据，对所有碱金属的电子性质进行了比较。最后，讨论了氢电子亲和势的表征质量对计算结果的影响。
英文摘要：
Obtaining ultracold samples of dipolar molecules is a current challenge which requires an accurate knowledge of their electronic properties to guide the ongoing experiments. Alkali hydride molecules have permanent dipole significantly larger than those of mixed alkali species and, as pointed out by Taylor-Juarros et al. [Eur. Phys. J. D 31, 213 (2004)] and by Juarros et al. [Phys. Rev. A 73, 041403 (2006)], are thus good candidates for molecule formation. In this paper, using a standard quantum chemistry approach based on pseudopotentials for atomic core representation, large Gaussian basis sets, and effective core polarization potential, we systematically investigate the electronic properties of the alkali hydrides LiH to CsH, in order to discuss general trends of their behavior. We computed (for the first time for NaH, KH, RbH, and CsH) the variation of their static polarizability with the internuclear distance. Moreover, in addition to potential curves, we determine accurate values of permanent and transition dipole moments for ground and excited states depending on the internuclear distance. The behavior of electronic properties of all alkali hydrides is compared to each other, in the light of the numerous other data available in the literature. Finally, the influence of the quality of the representation of the hydrogen electronic affinity in the approach on the results is discussed.
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