LCAO–MO–SCF Studies of HF2− and the Related Unstable Systems HF2 and HeF2
- 15 May 1970
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 52 (10) , 5375-5387
- https://doi.org/10.1063/1.1672788
Abstract
LCAO–MO–SCF calculations were performed on the isoelectronic linear species HF2− and HeF2, and also on the open‐shell HF2 radical. Seventy‐two Gaussian s‐ and p‐type atomic orbitals were contracted to 33 basis functions for each calculation. Experimental bond lengths, hydrogen‐bond energy, and vibrational potential function for HF2‐ were matched closely by the present calculations. The calculations predict a weak (about 3 kcal/mole) hydrogen bond for HF2 radical, and a long (4.0 a.u.) hydrogen‐bond distance between the HF molecule and the F atom. HeF2 is predicted to be an unstable repulsive state, in agreement with other, earlier calculations.Keywords
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