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\begin{document}

\title{Theoretical investigation on structure and stability of some neutral
rare gas molecules F-Rg-BR\textsubscript{2} (R = F, OH, CN, CCH)}



\author[1]{DiHao Tan}%
\author[1]{Si Yuan Xian}%
\author[2]{An Yong Li}%
\affil[1]{Southwest University}%
\affil[2]{SouthWest University}%


\vspace{-1em}



  
  \date{June 14, 2024}


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\begin{abstract}
\emph{Ab initio} and DFT calculations were performed to investigate the
structure, stability, and nature of chemical bonding of the
F-Rg-BR\textsubscript{2} (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-BR\textsubscript{2} 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\textsuperscript{-}(Rg-BR\textsubscript{2})\textsuperscript{+} due to
the covalent Rg-B bond and the ionic interaction between F and Rg.
Calculations assert the metastable behavior of the
F-Rg-BR\textsubscript{2} molecules, thermodynamic data shows that
F-Rg-BR\textsubscript{2} can spontaneously dissociates into
BFR\textsubscript{2} + 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-BR\textsubscript{2} molecules. Thus F-Rg-BR\textsubscript{2}
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.%
\end{abstract}%



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\textbf{Hosted file}

\verb`Theoretical investigation on thestructure and stability of some neutral noble gas molecules F-Rg-BR2 (R _F, OH, CN, CCH).docx`  available at \url{https://authorea.com/users/301282/articles/477148-theoretical-investigation-on-structure-and-stability-of-some-neutral-rare-gas-molecules-f-rg-br2-r-f-oh-cn-cch}

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