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An Explanation of the Unusual Strength of the Hydrogen-Bond in Small Water Clusters
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  • Shuman Li,
  • Alireza Azizi,
  • Steven Kirk,
  • Samantha Jenkins
Shuman Li
Hunan Normal University
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Alireza Azizi
Henan Normal University
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Steven Kirk
Hunan Normal University
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Samantha Jenkins
Hunan Normal University
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Abstract

We seek to explain why the hydrogen bond possesses unusual strength in small water clusters that account for many of the complex behaviors of water. We have investigated and visualized the donation of covalent character from covalent (sigma) to hydrogen-bonds, by calculating the eigenvector coupling properties of QTAIM, stress tensor σ(r) and Ehrenfest Force F(r) on the F(r) molecular graph. The next generation 3-D bond-path framework sets are presented and only the F(r) bond-path framework sets reproduce the earlier finding on the coupling between covalent (sigma) and hydrogen-bonds that possess a degree of covalent character. The directional character of the covalent (sigma) and hydrogen-bonds 3-D bond-path framework sets for the F(r) explains differences found in the earlier results from QTAIM and the stress tensor σ(r).

Peer review status:ACCEPTED

21 Mar 2020Submitted to International Journal of Quantum Chemistry
21 Mar 2020Submission Checks Completed
21 Mar 2020Assigned to Editor
31 Mar 2020Reviewer(s) Assigned
18 May 2020Review(s) Completed, Editorial Evaluation Pending
19 May 2020Editorial Decision: Revise Major
20 May 20201st Revision Received
20 May 2020Submission Checks Completed
20 May 2020Assigned to Editor
01 Jun 2020Reviewer(s) Assigned
01 Jun 2020Review(s) Completed, Editorial Evaluation Pending
01 Jun 2020Editorial Decision: Accept