Feb 13, 2019 · Molecular orbital (MO) theory describes the behavior of electrons in a molecule in terms of combinations of the atomic wavefunctions. The resulting molecular orbitals may extend over all the atoms in the molecule.

In chemistry, a molecular orbital (/ ɒr b ə d l /) is a mathematical function describing the location and wave-like behavior of an electron in a molecule. This function can be used to calculate chemical and physical properties such as the probability of finding an …

Sep 12, 2022 · Using quantum mechanics, the behavior of an electron in a molecule is still described by a wave function, Ψ, analogous to the behavior in an atom. Just like electrons around isolated atoms, electrons around atoms in molecules are limited to discrete (quantized) energies.

The wave function (ψ) is the fundamental concept in quantum mechanics (QM), and represents, in theory, a complete description of a given molecule. The wave function represents a probability amplitude, with ψ 2 giving the probability density for particles at a specific location.

Two principal approaches have been taken to construct approximate wave functions for molecules, starting with the atomic orbitals of the atoms comprising the molecules. developed by Linus Pauling and co‐workers, essentially puts the Lewis notion of electron pairs on a quantum mechanical footing.

When all the electrons of a molecule are assigned to molecular orbitals in compliance with the Pauli principle, we have the electronic configuration of the molecule. One or more antisymmetric molecular wave functions (or terms) can be constructed from a given configuration.

Molecular orbitals are combinations of atomic orbital wave functions. Combining waves can lead to constructive interference, in which peaks line up with peaks, or destructive interference, in which peaks line up with troughs ( Figure 8.29 ).

Dec 20, 2022 · The probability of finding an electron within a matter wave can be described using a wave function. To accomplish this, the wave function, which may contain an imaginary number, is squared to produce a real number solution.

Sep 19, 2020 · The nuclei are in equilibrium positions in the stable molecule and electrons associated with all the nuclei can be described by wave functions. The energy states of electrons can be described in the combined states or molecular orbitals. The molecular orbitals are multicentred or delocalised.

When two atomic orbitals combine to form a molecular orbital, the wave functions are combined both in phase and out of phase to create one bonding molecular orbital and one antibonding molecular orbital, respectively.