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(physical chemistry, quantum mechanics) The quantum mechanical behavior of an electron in a molecule describing the probability of the electron's particular position and energy; approximated by a linear combination of atomic orbitals.

Complete acetylene (H–C≡C–H) molecular orbital set. The left column shows MO's which are occupied in the ground state, with the lowest-energy orbital at the top. The white and grey line visible in some MO's is the molecular axis passing through the nuclei. The orbital wave functions are positive in the red regions and negative in the blue. The right column shows virtual MO's which are empty in the ground state, but may be occupied in excited states.

(physical chemistry, quantum mechanics) The quantum mechanical behavior of an electron in a molecule describing the probability of the electron's particular position and energy; approximated by a linear combination of atomic orbitals.

Suitably aligned f atomic orbitals overlap to form phi molecular orbital (a phi bond)

(physical chemistry, quantum mechanics) The quantum mechanical behavior of an electron in a molecule describing the probability of the electron's particular position and energy; approximated by a linear combination of atomic orbitals.

Electron wavefunctions for the 1s orbital of a lone hydrogen atom (left and right) and the corresponding bonding (bottom) and antibonding (top) molecular orbitals of the H₂ molecule. The real part of the wavefunction is the blue curve, and the imaginary part is the red curve. The red dots mark the locations of the nuclei. The electron wavefunction oscillates according to the Schrödinger wave equation, and orbitals are its standing waves. The standing wave frequency is proportional to the orbital's kinetic energy. (This plot is a one-dimensional slice through the three-dimensional system.)