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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.
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Java molecular orbital viewer
www.falstad.com/qmmo/ - Web
winter.group.shef.ac.uk/orbitron/ - Web
sourceforge.net/projects/xeo/ - Web
Simulations of molecules with electrons caught in molecular orbital
www.webreader.net/animations.htm - Web