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

✍ Scribed by H. von Hirschhausen; D.F. Ilten; E. Zeeck

Book ID
103013465
Publisher
Elsevier Science
Year
1976
Tongue
English
Weight
375 KB
Volume
40
Category
Article
ISSN
0009-2614

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✦ Synopsis

Stmnski-lnstitut fir

~hysikulisdw und theoretische Chemie der Technischen ihiuersit~t, I 3eriia ZO, Getmany Received 23 February i976 Vario~ GTO basis sets were investigated for their effectiveness in determining the SCF ener,v and geometry of the HFHi molecule. A double zeta set augmented with a pz function on each H atom was used to calculate the potentiaI energy surface for the collinear protomtion of HF. Limited configuration interaction calculations gave an energy of -100.27365 E, for an H-F separation of 1.819 00 and ;I bond angle of llB.l", and an energy of protonation of 119.5 kcallmol.

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