Energy surface calculations for the reaction HF + H + ⇌ HFH

Various GTO basis sets were investigated for their effectiveness in determining the SCF energy and geometry of the HFH + molecule. A double zeta set augmented with a p z function on each H atom was used to calculate the potential energy surface for the collinear protonation of HF. Limited configurat...

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Bibliographic Details
Published in:Chemical physics letters 1976-05, Vol.40 (1), p.80-83
Main Authors: von Hirschhausen, H., Ilten, D.F., Zeeck, E.
Format: Article
Language:English
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Summary:Various GTO basis sets were investigated for their effectiveness in determining the SCF energy and geometry of the HFH + molecule. A double zeta set augmented with a p z function on each H atom was used to calculate the potential energy surface for the collinear protonation of HF. Limited configuration interaction calculations gave an energy of −100.27365 E a for an HF separation of 1.819 a 0 and a bond angle of 118.1°, and an energy of protonation of 119.5 kcal/mol.
ISSN:0009-2614
1873-4448
DOI:10.1016/0009-2614(76)80124-8