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FHF- Dipoles and H-Bonding

The dipoles for the HFH- for each basis set that was analyzed are as follows:
6-31G   0.000023
CCD     0.000000
CCT     0.000000

Where these numbers make sense because the molecule is linear. The one discrepancy is with the 6-31G basis set, but that was probably due to an issue in drawing the molecule in Avogadro drawing software. It seems to be fixed in later basis sets as it was optimized.

As the basis sets got better the bond length decreased in the molecule. Which can be accounted for with the consideration of Hydrogen bonding taking effect and shortening the bonds. this in turn is causing the Hydrogen 3s orbital and the Fluorine 2pz orbitals to overlap.
Reference

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Page skeleton and JavaScript generated by the Export to Web module of Jmol 14.31.24 2021-01-13 21:13 on Mar 3, 2021.

Based on a template by A. Herráez and J. Gutow

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