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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.
Molecular orbital diagram of dinitrogen molecule, N 2. There are five bonding orbitals and two antibonding orbitals (marked with an asterisk; orbitals involving the inner 1s electrons not shown), giving a total bond order of three. Atomic nitrogen, also known as active nitrogen, is highly reactive, being a triradical with three unpaired electrons.
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.
Roughly speaking, a molecular energy state (i.e., an eigenstate of the molecular Hamiltonian) is the sum of the electronic, vibrational, rotational, nuclear, and translational components, such that: = + + + + where E electronic is an eigenvalue of the electronic molecular Hamiltonian (the value of the potential energy surface) at the ...
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.
A non-bonding orbital, also known as non-bonding molecular orbital (NBMO), is a molecular orbital whose occupation by electrons neither increases nor decreases the bond order between the involved atoms. Non-bonding orbitals are often designated by the letter n in molecular orbital diagrams and electron transition notations.
An initial assumption is that the number of molecular orbitals is equal to the number of atomic orbitals included in the linear expansion. In a sense, n atomic orbitals combine to form n molecular orbitals, which can be numbered i = 1 to n and which may not all be the same. The expression (linear expansion) for the i th molecular orbital would be: