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. This surface is intended to be of use in understanding ultracold chemistry of CaF molecules.
BT - Physical Review A DA - 2023-03 DO - 10.1103/PhysRevA.107.032822 N1 - Submitted 11-10-2011 N2 -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. This surface is intended to be of use in understanding ultracold chemistry of CaF molecules.
PB - arXiv PY - 2022 EP - 032822 T2 - Physical Review A TI - Four-body singlet potential-energy surface for reactions of calcium monofluoride UR - https://journals.aps.org/pra/abstract/10.1103/PhysRevA.107.032822 VL - 107 ER -