Direct laser cooling schemes for the triatomic SOH and SeOH molecules based on ab initio electronic properties

Direct laser cooling is a very promising method to obtain cold molecules for various applications. However, a molecule with satisfactory electronic and optical properties for the optical scheme is difficult to identify. By suggesting criteria for the qualified molecules, we develop a method to identify the suitable polyatomic molecules for direct laser cooling. The new criteria from the equilibrium geometrical structures and fundamental frequencies of the ground and low-lying excited states are used to replace the past ones based on Franck-Condon factors. The new method can rapidly identify the preferable one among many candidate polyatomic molecules based on ab initio calculations because the new criteria are free from the construction of potential energy surfaces. The method is testified by using triatomic molecules containing OH. All the reported and two new molecules suitable for direct laser cooling are identified by comparing 168 electronic states of 28 molecules with the new criteria. The newly found molecules have been confirmed using the Franck-Condon factors from the construction of potential energy surfaces. Finally, the optical schemes for the direct laser cooling of the SOH and SeOH molecules are established.

Automated summary

A new method based on ab initio calculations has been developed to rapidly identify suitable polyatomic molecules for direct laser cooling; the method relies on new criteria involving equilibrium geometrical structures and fundamental frequencies, replacing previous criteria based on Franck-Condon factors; the method has successfully identified molecules for direct laser cooling and established optical schemes for certain molecules.