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  • AIP Publishing  (2)
  • Kollman, Peter A.  (2)
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  • AIP Publishing  (2)
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  • 1
    Online Resource
    Online Resource
    Theory of the Hydrogen Bond: Ab Initio Calculations on Hydrogen Fluoride Dimer and the Mixed Water–Hydrogen Fluoride Dimer
    AIP Publishing ; 1970
    In:  The Journal of Chemical Physics Vol. 52, No. 10 ( 1970-05-15), p. 5085-5094
    Details
    In: The Journal of Chemical Physics, AIP Publishing, Vol. 52, No. 10 ( 1970-05-15), p. 5085-5094
    Abstract: High-accuracy molecular orbital calculations have been carried out on different geometries of the hydrogen fluoride dimer and the mixed water–hydrogen fluoride dimer. A zigzag (near linear) structure is predicted for the hydrogen fluoride dimer with a dimerization energy in reasonable agreement with experiment. One geometry of the mixed water–hydrogen fluoride dimer has a very large stabilization energy (10 kcal/mole), and a microwave experiment is proposed to determine its exact structure. Changes in molecular properties and charge distribution upon dimer formation are calculated and a dimer rotational barrier determined.
    Type of Medium: Online Resource
    ISSN: 0021-9606 , 1089-7690
    URL: Article
    DOI: 10.1063/1.1672746
    Language: English
    Publisher: AIP Publishing
    Publication Date: 1970
    detail.hit.zdb_id: 3113-6
    detail.hit.zdb_id: 1473050-9
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    Online Resource
  • 2
    Online Resource
    Online Resource
    Theory of the Hydrogen Bond: Electronic Structure and Properties of the Water Dimer
    AIP Publishing ; 1969
    In:  The Journal of Chemical Physics Vol. 51, No. 8 ( 1969-10-15), p. 3286-3293
    Details
    In: The Journal of Chemical Physics, AIP Publishing, Vol. 51, No. 8 ( 1969-10-15), p. 3286-3293
    Abstract: High-accuracy molecular-orbital calculations using essentially Hartree–Fock quality atomic orbitals as a basis have been carried out on different geometries of the water dimer. Different basis sets have been considered. The molecular-orbital approach is shown to well represent the geometry and heat of formation (− 5.3 kcal/mole) of the water dimer as well as general infrared spectral properties of the hydrogen bond. The individual molecular-orbital energies are shown to increase for the electron acceptor and to decrease for the electron donor. This trend in energies is proposed as a quantitative organizing principle for not only H-bond formation but all donor–acceptor interactions.
    Type of Medium: Online Resource
    ISSN: 0021-9606 , 1089-7690
    URL: Article
    DOI: 10.1063/1.1672509
    Language: English
    Publisher: AIP Publishing
    Publication Date: 1969
    detail.hit.zdb_id: 3113-6
    detail.hit.zdb_id: 1473050-9
    Location Call Number Limitation Availability
    BibTip Others were also interested in ...
    Online Resource
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