| Autor: |
Hiser, S., Chornay, D. J., Coplan, M. A., Moore, J. H., Tossell, J. A. |
| Předmět: |
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| Zdroj: |
Journal of Chemical Physics; 6/15/1985, Vol. 82 Issue 12, p5571, 6p |
| Abstrakt: |
Valence orbital momentum distributions, ρ(q), are obtained for s-triazine, C3H3N3, from (e,2e) spectroscopy and split valence SCFMO calculations. The separation energy spectrum simulated using the calculated ρ(q) and ionization energies from Green’s function calculations is in good agreement with experiment from 9–20 eV, but at higher energy the simulated spectrum has higher intensity than experiment, indicating that the Green’s function calculation underestimates the complexity of the inner valence region. The calculated momentum distributions have their maxima at higher values than observed experimentally for the outermost valence orbitals, but the difference in momentum distributions between the antisymmetric 4e’ N2p lone pair orbital of s-triazine and the N2p lone pair orbital of ammonia is reproduced well by the calculations. Similarly, calculated and experimental differences of Fourier transformed ρ(q) for the 4e’ and 3a’1 N2p lone pair orbitals of triazine are in agreement and can be interpreted using plots of 4e’ and 3a1 orbital averages and differences from the SCFMO calculations. The Fourier transformed momentum distribution of the 4e’ orbital clearly shows the presence of both nearest-neighbor C and second-nearest-neighbor N interactions. [ABSTRACT FROM AUTHOR] |
| Databáze: |
Complementary Index |
| Externí odkaz: |
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