Four-body singlet potential-energy surface for reactions of calcium monofluoride
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| Abstract |
A full six-dimensional Born-Oppenheimer singlet potential-energy surface is constructed for the reaction CaF + CaF → CaF 2 + Ca using a multireference configuration-interaction electronic structure calculation. The ab initio data thus calculated are interpolated by Gaussian process regression. The four-body potential-energy surface features one D 2 h global minimum and one C s local minimum, connected by a barrierless transition state that lends insight to the reaction mechanism. |
| Year of Publication |
2022
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| Date Published |
2023-03
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| Journal Title |
Physical Review A
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| Volume |
107
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| Start Page or Article ID |
032822
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| DOI | |
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Journal Article
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| Publication Status |
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