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Theoretical investigation on structure and stability of some neutral rare gas molecules F-Rg-BR2 (R = F, OH, CN, CCH)
  • DiHao Tan,
  • Si Yuan Xian,
  • An Yong Li
DiHao Tan
Southwest University

Corresponding Author:snowytdh@126.com

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Si Yuan Xian
Southwest University
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An Yong Li
SouthWest University
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Ab initio and DFT calculations were performed to investigate the structure, stability, and nature of chemical bonding of the F-Rg-BR2 (R = F, OH, CN and CCH; Rg = Ar, Kr, Xe and Rn) molecules. The geometries are optimized for ground as well as transition states using the B3LYP-D3 and MP2 methods. It has been found that the F-Rg-B portion of F-Rg-BR2 species is linear in the ground state but curved in the transition state. The NBO, AIM, ELF and EDA analyses suggest that the molecules can be expressed as F-(Rg-BR2)+ due to the covalent Rg-B bond and the ionic interaction between F and Rg. Calculations assert the metastable behavior of the F-Rg-BR2 molecules, thermodynamic data shows that F-Rg-BR2 can spontaneously dissociates into BFR2 + Rg, the considerable energy barrier of this two-body dissociation channel calculated by the B3LYP-D3, MP2 and CCSD(T) methods affirms the kinetic stability of the F-Rg-BR2 molecules. Thus F-Rg-BR2 molecules are kinetically protected against the decomposition reaction and may be identified under cryogenic conditions in solid rare gas matrices or in the gas phase.
12 Aug 2020Submitted to International Journal of Quantum Chemistry
20 Aug 2020Assigned to Editor
20 Aug 2020Submission Checks Completed
20 Aug 2020Reviewer(s) Assigned