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arXiv · 2211.05909

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

Dibyendu Sardar·Arthur Christianen·Hui Li·John L. Bohn
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Abstract

A full six-dimensional Born-Oppenheimer singlet potential energy surface is constructed for the reaction CaF + CaF $\rightarrow$ 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.

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Dibyendu Sardar, Arthur Christianen, Hui Li, John L. Bohn. 2022-11-10. Four-body singlet potential energy surface for reactions of calcium monofluoride. https://doi.org/10.1103/physreva.107.032822

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