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Molecular orbital diagram of NO. Nitric oxide is a heteronuclear molecule that exhibits mixing. The construction of its MO diagram is the same as for the homonuclear molecules. It has a bond order of 2.5 and is a paramagnetic molecule. The energy differences of the 2s orbitals are different enough that each produces its own non-bonding σ orbitals.
Date/Time Thumbnail Dimensions User Comment; current: 22:16, 7 January 2015: 430 × 648 (58 KB): Rjlanc: defining z as bond direction with x and y for pi orbitals
The qualitative approach of MO analysis uses a molecular orbital diagram to visualize bonding interactions in a molecule. In this type of diagram, the molecular orbitals are represented by horizontal lines; the higher a line the higher the energy of the orbital, and degenerate orbitals are placed on the same level with a space between them.
The coefficients are the weights of the contributions of the n atomic orbitals to the molecular orbital. The Hartree–Fock method is used to obtain the coefficients of the expansion. The orbitals are thus expressed as linear combinations of basis functions , and the basis functions are single- electron functions which may or may not be ...
Molecular orbital diagram of two singlet excited states as well as the triplet ground state of molecular dioxygen. From left to right, the diagrams are for: 1 Δ g singlet oxygen (first excited state), 1 Σ + g singlet oxygen (second excited state), and 3 Σ − g triplet oxygen (ground state). The lowest energy 1s molecular orbitals are ...
Walsh diagrams in conjunction with molecular orbital theory can also be used as a tool to predict reactivity. By generating a Walsh Diagram and then determining the HOMO/LUMO of that molecule, it can be determined how the molecule is likely to react. In the following example, the Lewis acidity of AH 3 molecules such as BH 3 and CH 3 + is predicted.
The molecular orbital diagram for the final state describes the electronic nature of the molecule in an excited state. Although in MO theory some molecular orbitals may hold electrons that are more localized between specific pairs of molecular atoms, other orbitals may hold electrons that are spread more uniformly over the molecule.
The simple MO diagram of H 2 O is shown on the right. [2] [3] Following simple symmetry treatments, the 1s orbitals of hydrogen atom are premixed as a 1 and b 1. Orbitals of same symmetry and similar energy levels can then be mixed to form a new set of molecular orbitals with bonding, nonbonding, and antibonding characteristics. In the simple ...