Molecular orbitals are paths electrons take around a molecule, determined by whether they move around nuclei in phase or out of phase. Bonding and antibonding orbitals are created by the overlap of atomic orbitals, which determines whether atoms will bond. Atomic orbitals are described by theory, with “s” and “p” orbitals being the simplest. Bonding orbitals occur when electrons overlap in phase, while out-of-phase orbitals do not bond.
A molecular orbital is essentially the path an electron takes around a molecule. This is very similar to an atomic orbital, except that a molecular orbital is a path that takes into account the field of more than one nucleus. There are two types of molecular orbitals, bonding and antibonding. This is basically decided by whether the orbiting electrons move around the nuclei in phase or out of phase. Molecular orbitals are basically atomic orbitals that overlap, and the degree to which they bond determines whether or not the atoms will bond.
Before we can understand orbitals, it is important to know the structure of an atom. Protons and neutrons occupy the nucleus of the atom, which is a very condensed container found in the center of an atom. The electrons zip around the outside of the nucleus, in essentially the same way that planets orbit the sun. A simplistic description of how electrons orbit a nucleus divides the electrons into “shells,” which are basically large circles surrounding the nucleus that can hold a set amount of electrons. Just as with planetary orbits, electron orbitals do not take the shape of perfect circles.
Electrons don’t all move around an atom in neat, orderly circles. Instead, they often have more unusual orbits, and the specific orbit they have is described by atomic orbital theory. The “s” orbital is the simplest, and this is essentially a spherical orbital. There are also dumbbell-shaped orbitals, called “p” orbitals, which come in three different alignments. The interaction between the two atomic orbitals determines the type of the molecular orbital.
When two atoms bond, the electrons are still trying to follow their set orbital pattern, and their positions determine the type of molecular orbital. The first type of molecular orbital occurs when electrons orbit both nuclei in phase and overlap at some point. This creates a “bonding” orbital, because the overlap of electrons intensifies the negative charge and lowers the potential energy of the molecule. Energy would then be needed to split them into their separate atoms, and the atoms stay together.
The other type of molecular orbital is when electrons orbit out of phase. This reduces the negative charge they create, which in turn increases the overall potential energy stored in the molecule. Electrons like a low potential energy, so they are more likely to fall apart rather than orbit out of phase. The low potential energy of an out-of-phase orbit, therefore, means that the atoms split and the bond does not form.
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