Orbital binding effect in molecular orbital theory

Based on the virial theorem and the virial function, a description of the orbital binding effect and the definition of orbital bond order are developed within the framework of molecular orbital theory for both diatomic and polyatomic molecules. Orbital binding effect calculations for N₂, CH₄, C₂H₄, C₂H₂, and C₄H₄ molecules show that the definition is reasonable. © 1994 John Wiley & Sons, Inc.