A six-dimensional potential energy surface is constructed for the spin-polarized triplet state of CaF-CaF by \textitab initio calculations at the CCSD(T) level of theory, followed by Gaussian process interpolation. The potential is utilized to calculate the density of states for this bi alkaline-earth-halogen system where we find the value 0.038 μK−1, implying a mean resonance spacing of 26 μK in the collision complex. This value implies an associated Rice-Ramsperger-Kassel-Marcus lifetime of 18 μs, thus predicting long-lived complexes in collisions at ultracold temperatures.
BT - The Journal of Physical Chemistry A DA - 2023-05 DO - 10.1021/acs.jpca.3c01676 IS - 22 N1 - Submitte: 20230314 N2 -A six-dimensional potential energy surface is constructed for the spin-polarized triplet state of CaF-CaF by \textitab initio calculations at the CCSD(T) level of theory, followed by Gaussian process interpolation. The potential is utilized to calculate the density of states for this bi alkaline-earth-halogen system where we find the value 0.038 μK−1, implying a mean resonance spacing of 26 μK in the collision complex. This value implies an associated Rice-Ramsperger-Kassel-Marcus lifetime of 18 μs, thus predicting long-lived complexes in collisions at ultracold temperatures.
PY - 2023 EP - 4815–4821 T2 - The Journal of Physical Chemistry A TI - Sticking lifetime of ultracold CaF molecules in triplet interactions VL - 127 ER -