Highly polar molecules consisting of a copper or silver atom interacting with an alkali-metal or alkaline-earth-metal atom (2012.05218v2)

Abstract: 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.