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Molecules in the ultracold regime have continued to attract the attention of scientists as they offer unique insights for instance how quantum states affect chemical reactions. As of now alkali-metal dimers are a well-known candidate for laser cooling and synthesis, with most having been synthesized and cooled. For many of these molecules, the focus has now shifted to atom+dimer collisions and, thus, to trimers. In this work, the potential energy surfaces (PESs) as well as transition dipole moments (TDMs) of low-lying doublet states of the Rb3 molecule were obtained for the T-geometry within the framework of ab initio calculations performed in the C2v symmetry. The Rb atoms were described using a core polarization potential and effective core potential approach. The molecular orbitals were optimized within a multi-reference self-consistent field calculation, using an active space consisting of 20 orbitals. In the following configuration interaction calculations all sub-valence electrons, save the three valence electrons, were kept on doubly occupied orbitals. This work has been supported by RSF grant №22-73-00095, https://rscf.ru/project/22-73-00095/.
№ | Имя | Описание | Имя файла | Размер | Добавлен |
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1. | abstract book | Program.pdf | 1,4 МБ | 26 августа 2023 [ayena293] |