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\begin{document}

\title{Defining the Bounds of Chemical Coupling Between Covalent and
Hydrogen-bonds in Small Water Clusters}



\author[1]{Zi Li}%
\author[1]{Yong Yang}%
\author[1]{Xing Nie}%
\author[1]{Tianlv Xu}%
\author[1]{Steven Kirk}%
\author[1]{Samantha Jenkins}%
\affil[1]{Hunan Normal University}%


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  \date{May 08, 2024}


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\begin{abstract}
We seek to determine the two-way transfer of chemical character due to
the coupling occurring between hydrogen-bonds and covalent-bonds known
to account for the unusual strength of hydrogen-bonds in water. We have
provided a vector-based quantification of the chemical character of
uncoupled hydrogen-bonds and covalent-bonds and then determined the
effects of two-way coupling consistent with the total local energy
density H(rb) \textless{} 0 for hydrogen-bonds. We have calculated the
precessions K' \selectlanguage{english}of the eigenvectors around the bond-path for the
Ehrenfest Force F(r) and compared with the corresponding QTAIM K'. \selectlanguage{english}In
doing so we explain why the Ehrenfest Force F(r) provides insights into
the coupling between the hydrogen and covalent bonds whilst QTAIM
cannot. Conditions for favorable transfer of electron momentum from the
hydrogen atom of a sigma bond to the hydrogen-bond are found, with
excellent agreement with the hydrogen-bond BCP and covalent-bond BCP
separations providing the theoretical bounds for coupling.%
\end{abstract}%



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\textbf{Hosted file}

\verb`ms_water_precession_K'_2021_06_25_V3.docx`  available at \url{https://authorea.com/users/420357/articles/530386-defining-the-bounds-of-chemical-coupling-between-covalent-and-hydrogen-bonds-in-small-water-clusters}

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