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

Abstract

A full six-dimensional Born-Oppenheimer singlet potential energy surface is constructed for the reaction CaF + CaF $\to$ CaF${}_2$ + Ca using a multireference configuration interaction (MRCI) electronic structure calculation. The {\it ab initio} data thus calculated are interpolated by Gaussian process (GP) regression. The four-body potential energy surface features one $D_{2h}$ global minimum and one $C_s$ local minimum, connected by a barrierless transition state that lends insight to the reaction mechanism. This surface is intended to be of use in understanding ultracold chemistry of CaF molecules.

Submitted to Phys. Rev. A

References in corpus (22)

• Magneto-Optical Trapping and Sub-Doppler Cooling of a Polyatomic Molecule
• Direct Laser Cooling of a Symmetric Top Molecule
• Resonant collisional shielding of reactive molecules using electric fields
• Dipolar evaporation of reactive molecules to below the Fermi temperature
• Observation of Collisions between Two Ultracold Ground-State CaF Molecules
• Loss of ultracold RbCs molecules via optical excitation of long-lived two-body collision complexes
• Sub-Doppler Cooling and Compressed Trapping of YO Molecules at $\mu$K Temperatures
• 1D Magneto-Optical Trap of Polyatomic Molecules
• Tuning of dipolar interactions and evaporative cooling in a three-dimensional molecular quantum gas
• Strong dependence of ultracold chemical rates on electric dipole moments
• Precision test of statistical dynamics with state-to-state ultracold chemistry
• Molecular Asymmetry and Optical Cycling: Laser Cooling Asymmetric Top Molecules
• Collisions of ultracold molecules in bright and dark optical dipole traps
• State-to-state control of ultracold molecular reactions
• Control of reactive collisions by quantum interference
• Probing photoinduced two-body loss of ultracold non-reactive bosonic ${}^{23}$Na${}^{87}$Rb and ${}^{23}$Na${}^{39}$K molecules
• Dynamics of ultracold molecules in confined geometry and electric field
• Adimensional theory of shielding in ultracold collisions of dipolar rotors
• Life and death of a cold BaRb${}^{+}$ molecule inside an ultracold cloud of Rb atoms
• Tuning ultracold collisions of excited rotational dipolar molecules
• Reactions Between Layer-Resolved Molecules Mediated by Dipolar Exchange
• Gaussian process model of 51-dimensional potential energy surface for protonated imidazole dimer

Cited by in corpus (6)

• Shielding collisions of ultracold CaF molecules with static electric fields
• Magneto-optical trapping of aluminum monofluoride
• Molecular dynamics-driven global tetra-atomic potential energy surfaces: Application to the AlF dimer
• The Li + CaF $\to$ Ca + LiF chemical reaction under cold conditions
• CaF+CaF interactions in the ground and excited electronic states: implications for collisional losses
• Strongly dipolar molecular Bose-Einstein condensates: From few- to many-body physics