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The highest occupied orbital energy level of dioxygen is a pair of antibonding π* orbitals. In the ground state of dioxygen, this energy level is occupied by two electrons of the same spin, as shown in the molecular orbital diagram. The molecule, therefore, has two unpaired electrons and is in a triplet state.
For N 2 in contrast, the order of orbital energies is not identical to the order of ionization energies. Near-Hartree–Fock calculations with a large basis set indicate that the 1π u bonding orbital is the HOMO. However the lowest ionization energy corresponds to removal of an electron from the 3σ g bonding orbital. In this case the ...
A simplistic one-electron model results in energy levels depending on the principal number alone. In more complex atoms these energy levels split for all n > 1, placing states of higher ℓ above states of lower ℓ. For example, the energy of 2p is higher than of 2s, 3d occurs higher than 3p, which in turn is above 3s, etc.
The method predicts how many energy levels exist for a given molecule, which levels are degenerate and it expresses the molecular orbital energies in terms of two parameters, called α, the energy of an electron in a 2p orbital, and β, the interaction energy between two 2p orbitals (the extent to which an electron is stabilized by allowing it ...
To determine the energy levels, the polygon corresponding to the cyclic annulene is desired is inscribed in the circle of radius 2β and centered at α (the energy of an isolated p orbital). The y-coordinate of the vertices of the polygon are the simple Hückel theory orbital energies. For systems with Hückel topology, the vertex is positioned ...
Molecular orbital diagrams are diagrams of molecular orbital (MO) energy levels, shown as short horizontal lines in the center, flanked by constituent atomic orbital (AO) energy levels for comparison, with the energy levels increasing from the bottom to the top. Lines, often dashed diagonal lines, connect MO levels with their constituent AO levels.
Complete acetylene (H–C≡C–H) molecular orbital set. The left column shows MO's which are occupied in the ground state, with the lowest-energy orbital at the top. The white and grey line visible in some MO's is the molecular axis passing through the nuclei. The orbital wave functions are positive in the red regions and negative in the blue.
In atomic structure theory, calculations may be for a spectrum with many excited energy levels, and consequently, the Hartree–Fock method for atoms assumes the wave function is a single configuration state function with well-defined quantum numbers and that the energy level is not necessarily the ground state.