Molecular Orbital

In chemistry, a molecular orbital (or MO) is a mathematical function describing the 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 electron in any specific region. The term "orbital" was first used in English by Robert S. Mulliken as the English translation of Schrödinger's 'Eigenfunktion'. It has since been equated with the "region" generated with the function. Molecular orbitals are usually constructed by combining atomic orbitals or hybrid orbitals from each atom of the molecule, or other molecular orbitals from groups of atoms. They can be quantitatively calculated using the Hartree-Fock or Self-Consistent Field (SCF) methods.

Read more about Molecular Orbital:  Overview, Formation of Molecular Orbitals, Qualitative Discussion, Quantitative Approach

Other articles related to "molecular orbital, orbital, orbitals, molecular orbitals, molecular":

Molecular Orbital Diagram - Basics
... 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 ... Often even for simple molecules, AO and MO levels of inner orbitals and their electrons may be omitted from a diagram for simplicity ... In MO theory molecular orbitals form by the overlap of atomic orbitals ...
Antibonding - Explanation
... Antibonding molecular orbitals (MOs) are normally higher in energy than bonding MOs ... Bonding and antibonding orbitals form when atoms combine into molecules as a result of the Pauli Exclusion Principle ... of the isolated atoms splits into two molecular orbitals belonging to the pair, one lower in energy than the original atomic level and one higher ...
Molecular Orbital - Quantitative Approach
... To obtain quantitative values for the molecular energy levels, one needs to have molecular orbitals that are such that the configuration interaction (CI) expansion converges fast towards the full CI limit ... functions is the Hartree–Fock method, which expresses the molecular orbitals as eigenfunctions of the Fock operator ... solves this problem by expanding the molecular orbitals as linear combinations of Gaussian functions centered on the atomic nuclei (see linear combination of atomic orbitals and basis set (chemistry)) ...
Non-bonding Orbital
... 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 ... Non-bonding orbitals are often designated by the letter n in molecular orbital diagrams and electron transition notations ... Non-bonding orbitals are the equivalent in molecular orbital theory of the lone pairs in Lewis structures ...
Molecular Orbital Diagram
... A molecular orbital diagram, or MO diagram, is a qualitative descriptive tool explaining chemical bonding in molecules in terms of molecular orbital theory in general and the linear combination of atomic orbitals (L ... of these theories is that as atoms bond to form molecules, a certain number of atomic orbitals combine to form the same number of molecular orbitals, although the electrons involved ...