Understanding chemical coupling in cyclic versus compact water clusters with the Ehrenfest Force

Authors

• Hui Xing, Hunan Normal University
• Yong Yang, Hunan Normal University
• Xing Nie, Hunan Normal University
• Tianlv Xu, Hunan Normal University
• Steven R. Kirk, Hunan Normal University
• Samantha Jenkins, Hunan Normal University

Abstract

We explain why differences in the nature of the chemical coupling in the compact (H2O)6 cluster and cyclic (H2O)4 cluster results in relatively stronger hydrogen-bonds in (H2O)4 compared with (H2O)6. We have investigated and visualized the nature of the two-way donation of both covalent and hydrogen-bond character between covalent (sigma) and hydrogen-bonds. This was undertaken by calculating the precessions Kʹ of the eigenvectors around the bond-path for the Ehrenfest Force F(r) and compared with the corresponding QTAIM Kʹ. We explain the success of the Ehrenfest Force F(r) in determining the chemical coupling underlying the unusual strength of hydrogen-bonds in water.

Publication Title

Chemical Physics Letters

Recommended Citation

Xing, H., Yang, Y., Nie, X., Xu, T., Kirk, S., & Jenkins, S. (2021). Understanding chemical coupling in cyclic versus compact water clusters with the Ehrenfest Force. Chemical Physics Letters, 781 https://doi.org/10.1016/j.cplett.2021.138983