Semiclassical energies of low-lying states of one-electron diatomics Original Research Article

Primitive semiclassical (PSC) calculations of the electronic, potential and kinetic energies are carried out for several low-lying states of homonuclear and heteronuclear one-electron diatomic molecules in the fixed nucleus approximation. The results are in fair agreement with the quantum values, in particular reproducing all the trends. We point out the limitations of the method in describing the important features. The PSC approach provides a specific interpretation of bonding in one-electron molecules, and the results emphasize the importance of tunneling.