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SCF MO LCGO studies of hydrogen bonding: The hydrogen fluoride dimer

✍ Scribed by Geerd H.F. Diercksen; Wolfgang P. Kraemer

Publisher: Elsevier Science
Year: 1970
Tongue: English
Weight: 318 KB
Volume: 6
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(70)85181-8

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✦ Synopsis

Different geometrical configurations of the hydrogen fluoride dimer have been studied by SCF LCGO MO calculations expanding the molecular wavefunctions into an extended basis set of gaussian type functions. For the minimum energy geometry a structure with a single linear hydrogen bond between the fluorine nuclei was obtained with an equilibrium FF distance of d&FF) = 2.85A (experimental FF distance in the cyclic hexamer 2.538) and an HFH bond angle of fl= 140 (experimental 140° * 5'). The binding energy was computed to be B = 4.50 kcal/mole (experimental 6.0 f 1.5 kcai/mole).

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