Cold collisions of heavy ${}^2\Sigma$ molecules with alkali-metal atoms in a magnetic field: Ab initio analysis and prospects for sympathetic cooling of SrOH${(}^2\Sigma )$ by Li(${}^2$S)

Abstract

We use accurate ab initio and quantum scattering calculations to explore the prospects for sympathetic cooling of the heavy molecular radical SrOH(${}^2\Sigma$) by ultracold Li atoms in a magnetic trap. A two-dimensional potential energy surface (PES) for the triplet electronic state of Li-SrOH is calculated ab initio using the partially spin-restricted coupled cluster method with single, double and perturbative triple excitations and a large correlation-consistent basis set. The highly anisotropic PES has a deep global minimum in the skewed Li-HOSr geometry with $D_e=4932$ cm${}^{-1}$ and saddle points in collinear configurations. Our quantum scattering calculations predict low spin relaxation rates in fully spin-polarized Li+SrOH collisions with the ratios of elastic to inelastic collision rates well in excess of 100 over a wide range of magnetic fields (1-1000 G) and collision energies (10${}^{-5}-0.1$~K) suggesting favorable prospects for sympathetic cooling of SrOH molecules with spin-polarized Li atoms in a magnetic trap. We find that spin relaxation in Li+SrOH collisions occurs via a direct mechanism mediated by the magnetic dipole-dipole interaction between the electron spins of Li and SrOH, and that the indirect (spin-rotation) mechanism is strongly suppressed. The upper limit to the Li+SrOH reaction rate coefficient calculated for the singlet PES using adiabatic capture theory is found to decrease from $4\times 10^{-10}$~cm${}^3$/s to a limiting value of $3.5\times 10^{-10}$ cm${}^3$/s with decreasing temperature from 0.1 K to 1 $\mu$K.

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• Quantum spin state selectivity and magnetic tuning of ultracold chemical reactions of triplet alkali-metal dimers with alkali-metal atoms
• Universal probability distributions of scattering observables in ultracold molecular collisions
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• Signatures of Non-universal Quantum Dynamics of Ultracold Chemical Reactions of Polar Alkali-dimer Molecules with Alkali-metal Atoms: Li(${}^2$S) +NaLi($a^3{\Sigma }^{+}$) $\to$ Na(${}^2$S) + Li${}_2$($a^3{\Sigma }_u^{+}$)
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