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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.
Dilithium, Li 2, is a strongly electrophilic, diatomic molecule comprising two lithium atoms covalently bonded together. Li 2 has been observed in the gas phase.It has a bond order of 1, an internuclear separation of 267.3 pm and a bond energy of 102 kJ/mol or 1.06 eV in each bond. [1]
Chemical substances will form bonding interactions if their orbitals become lower in energy when they interact with each other. Different bonding orbitals are distinguished that differ by electron configuration (electron cloud shape) and by energy levels. The molecular orbitals of a molecule can be illustrated in molecular orbital diagrams.
An increase in energy level from E 1 to E 2 resulting from absorption of a photon represented by the red squiggly arrow, and whose energy is h ν. A decrease in energy level from E 2 to E 1 resulting in emission of a photon represented by the red squiggly arrow, and whose energy is h ν.
For the simplest AH 2 molecular system, Walsh produced the first angular correlation diagram by plotting the ab initio orbital energy curves for the canonical molecular orbitals while changing the bond angle from 90° to 180°. As the bond angle is distorted, the energy for each of the orbitals can be followed along the lines, allowing a quick ...
Inspection of the Hückel one on the right, plus–minus overlaps are seen between orbital pairs 2-3, 3-4, 4-5, and 6-1, corresponding to an even number (4), as required by a Hückel system. The plus–minus orientation of each orbital is arbitrary since these are just basis set orbitals and do not correspond to any molecular orbital. If any ...
Diagram of the HOMO and LUMO of a molecule. Each circle represents an electron in an orbital; when light of a high enough frequency is absorbed by an electron in the HOMO, it jumps to the LUMO. 3D model of the highest occupied molecular orbital in CO 2 3D model of the lowest unoccupied molecular orbital in CO 2