AI Article Synopsis
- There is debate over whether FHF, ClHCl, BrHBr, and IHI exist as stable molecular species.
- Ab initio quantum mechanical calculations indicate that linear symmetric FHF is predicted to be unstable.
- The calculations suggest a high barrier (at least 18 kcal/mol) for the F + HF reaction, which is more significant than anticipated from intuition or some experimental data.
Article Abstract
There exists a body of conflicting data as to the existence or nonexistence of FHF, ClHCl, BrHBr, and IHI as chemically bound molecular species. Ab initio quantum mechanical electronic structure calculations are presented which predict linear symmetric FHF to be unstable. The barrier height for the F + HF exchange reaction is suggested to be no less than 18 kcal/mol, much larger than expected either intuitively or on the basis of certain experiments on related systems. The expected reliability of the calculations is based upon comparable results for diatomic molecules and the F + H(2) and H + F(2) potential energy surfaces.
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Source |
|---|---|
| http://www.ncbi.nlm.nih.gov/pmc/articles/PMC387942 | PMC |
| http://dx.doi.org/10.1073/pnas.71.1.104 | DOI Listing |
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