Four-body singlet potential-energy surface for reactions of calcium monofluoride
| Autor: | Dibyendu Sardar, Arthur Christianen, Hui Li, John L. Bohn |
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| Rok vydání: | 2023 |
| Předmět: | |
| Zdroj: | Physical Review A. 107 |
| ISSN: | 2469-9934 2469-9926 |
| Popis: | 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. Submitted to Phys. Rev. A |
| Databáze: | OpenAIRE |
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