This movie describes how a molecular orbital is formed by two neon atoms. This 3sigma_u orbital is an anti bonding orbital. One neon atom is located at right side, and the other came from 5.0A apart, and moves slowly towards the neon atom until bond length becomes 0.55A. Then, this neon going back to other side.
First, there are two almost independent 2pz orbitals, then two lobes of 2pz orbitals between two atoms are somewhat got squished using 2s orbitals, especially inter nuclear distance is smaller than 1.0A. Moreover, the orbital energy increases drastically when these two atoms come to close. These two observation shows clearly this orbital correspond to an anti bonding orbital.
Calculation condition: Ne, 6-31G* basis, Hartree-Fock approximation.
Quantum chemical calculation : GAMESS
Visulalization : Jmol
Ещё видео!