Related papers: Ab initio properties of the NaLi molecule in the $a^3\Sigma^+$ electronic state

Ab initio properties of the NaLi molecule in the $a^3\Sigma^+$ electronic state

URL: http://arxiv.org/abs/2003.12051v2
Date: Sun, 14 Feb 2021 00:23:08 GMT
Title: Ab initio properties of the NaLi molecule in the $a^3\Sigma^+$ electronic state
Authors: Marcin Gronowski, Adam M. Koza, Micha{\l} Tomza
Abstract summary: We calculate the electronic and rovibrational structure of ultracold polar and magnetic molecules with spectroscopic accuracy. We show that quantum chemistry methods are capable of predicting scattering properties of manyelectron systems.
Score: 0.0
License: http://arxiv.org/licenses/nonexclusive-distrib/1.0/
Abstract: Ultracold polar and magnetic ${}^{23}$Na${}^6$Li molecules in the rovibrational ground state of the lowest triplet $a^3\Sigma^+$ electronic state have been recently produced. Here, we calculate the electronic and rovibrational structure of these 14-electron molecules with spectroscopic accuracy ($<0.5\,$cm$^{-1}$) using state-of-the-art ab initio methods of quantum chemistry. We employ the hierarchy of the coupled-cluster wave functions and Gaussian basis sets extrapolated to the complete basis set limit. We show that the inclusion of higher-level excitations, core-electron correlation, relativistic, QED, and adiabatic corrections is necessary to reproduce accurately scattering and spectroscopic properties of alkali-metal systems. We obtain the well depth, $D_e=229.9(5)\,$cm$^{-1}$, the dissociation energy, $D_0=208.2(5)\,$cm$^{-1}$, and the scattering length, $a_s=-84^{+25}_{-41}\,$bohr, in good agreement with recent experimental measurements. We predict the permanent electric dipole moment in the rovibrational ground state, $d_0=$0.167(1)$\,$debye. These values are obtained without any adjustment to experimental data, showing that quantum chemistry methods are capable of predicting scattering properties of many-electron systems, provided relatively weak interaction and small reduced mass of the system.

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