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Publisher: Taylor & Francis
Languages: English
Types: Article
Subjects:

Classified by OpenAIRE into

arxiv: Physics::Atomic and Molecular Clusters, Astrophysics::Earth and Planetary Astrophysics
The equivalent orbital (EO) method is investigated and used for predicting outer and inner ionization potentials of the linear alkanes. The calculated ionization potentials are in good agreement with those observed in photoelectron spectra provided that a set of 12 parameters is used in the theory. An optimization technique is used to find the best values for thle parameters and a single transferable parameter set can be found which is applicable to all the n-alkanes. A good fit to the experimental results can only be obtained if the uppermost molecular orbital of the n-alkanes is an antisymmetrical orbital built up from CH equivalent orbitals.
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    • [1] HALL, G. G., 1951, Proc. R. Soc. A, 205, 541.
    • [2] LENNARD-JONES, J. E., and HALL, G. G., 1952, Trans. Faraday Soc., 48, 581.
    • [3] KOOPMANS, T., 1933, Physica, 1, 104.
    • [4] BAKER, A. D., BAKER, C., BRUNDLE, C. R., and TURNER, D. W., 1968, Int. J. mass. spectry. ion Phys., 1, 285.
    • [5] SUTTON, L. E., (Editor), 1958, Tables of Interatomic Distances and Configurations in Molecules and Ions (Chem. Soc. Pub.) plus supplement.
    • [6] FLOOD, M. M., and LEON, A., 1964, Preprint 129, Mental Health Research Institute, University of Michigan.
    • [7] POTTS, A. W., and PRICE, W. C. (to be published).
    • [8] HALL, G. G., 1954, Trans. Faraday Soc., 50, 319.
    • [9] LORQUET, J. C., 1965, Molec. Phys., 9, 101.
    • [10] GREGSON, K., and HALL, G. G., 1969, Molec. Phys., 17, 49.
    • [11] KRAUSS, M., 1968, Adv. mass spectrometry, 4, 575.
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