Energy surface calculations for the reaction HF + H+ ⇌ HFH+ |
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Authors: | H. von Hirschhausen D.F. Ilten E. Zeeck |
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Affiliation: | Stranski-Institut für physikalische und theoretische Chemie der Technischen Universität, 1 Berlin 10, Germany |
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Abstract: | 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 pz 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 Ea for an HF separation of 1.819 a0 and a bond angle of 118.1°, and an energy of protonation of 119.5 kcal/mol. |
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