Valence orbital momentum distributions in s-triazine

Journal Article · Sat Jun 15 04:00:00 EDT 1985 · J. Chem. Phys.; (United States)

DOI:https://doi.org/10.1063/1.448592· OSTI ID:5645997

Hiser, S; Chornay, D J; Coplan, M A; Moore, J H; Tossell, J A

Valence orbital momentum distributions, rho(q), are obtained for s-triazine, C/sub 3/H/sub 3/N/sub 3/, from (e,2e) spectroscopy and split valence SCFMO calculations. The separation energy spectrum simulated using the calculated rho(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 rho(q) for the 4e' and 3a/sup prime//sub 1/ N2p lone pair orbitals of triazine are in agreement and can be interpreted using plots of 4e' and 3a/sup //sub 1/ 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.

• Research Organization: Institute for Physical Science and Technology, University of Maryland, College Park, Maryland 20742
• OSTI ID: 5645997
• Journal Information: J. Chem. Phys.; (United States), Journal Name: J. Chem. Phys.; (United States) Vol. 82:12; ISSN JCPSA
• Country of Publication: United States
• Language: English

Related Subjects

640304* -- Atomic
Molecular & Chemical Physics-- Collision Phenomena
74 ATOMIC AND MOLECULAR PHYSICS
AZINES
BINDING ENERGY
COLLISIONS
ELECTRON COLLISIONS
ELECTRON-MOLECULE COLLISIONS
ELECTRONIC STRUCTURE
ENERGY
HETEROCYCLIC COMPOUNDS
IONIZATION
MOLECULAR ORBITAL METHOD
MOLECULE COLLISIONS
ORGANIC COMPOUNDS
ORGANIC NITROGEN COMPOUNDS
SELF-CONSISTENT FIELD
TRIAZINES
VALENCE