Four-body singlet potential-energy surface for reactions of calcium monofluoride

The Li + CaF → Ca + LiF chemical reaction under cold conditions

“…Yet, by inspection of Table 2, we do observe a reasonably good agreement between our calculations and those from literature, in particular, the recent results of Sardar and co-workers. 40 As expected, the dissociation energies appear to vary more broadly, within ≈2000 cm −1 among the various studies, with our result well within that range. Despite that the error appears to be relatively small if the actual total depth of the potential is taken into consideration (≈47 986 cm −1 for LiF), the data collected in Table 2 seem to suggest that it is relatively harder to properly reproduce the LiF well depth than that of CaF.…”

“…It is worthwhile to note that a novel full six-dimensional PES intended to describe the even more complicated CaF + CaF → CaF 2 + Ca chemical reaction has been constructed by Sardar and co-workers. 40…”

Sticking Lifetime of Ultracold CaF Molecules in Triplet Interactions

“…If this polarization is maintained, that is, to the extent the molecules interact only via the triplet surface, they will not react. Reaction may, however, occur due to spin−orbit or other couplings to the singlet state, which, as we have shown previously, 1 is reactive. The triplet surface is therefore an important starting point for understanding ultracold reactions of this radical, and we construct such a surface in this article Even if they are restricted to the triplet surface, spinpolarized CaF molecules may not scatter elastically in a simple way.…”

“…The procedure of symmetrization for the singlet potential of CaF−CaF is discussed in detail in our previous work. 1 Here, we discuss the symmetrization criteria briefly. The CaF−CaF surface must be symmetric either the exchange of two Ca nuclei or the exchange of the two F nuclei.…”

“…The encounter between two CaF molecules, both in their 2 Σ ground state, can proceed through either singlet or triplet interactions of the four-body system Ca 2 F 2 . In a previous paper, 1 we developed the singlet scattering surface for this system, identifying the reaction 2CaF → CaF 2 + Ca as barrierless and exothermic by ∼4300 cm −1 . Thus, CaF molecules that are not spin-polarized may be expected to encounter one another on this surface and quickly undergo chemical reactions.…”