Abstract
A new approximate energy formula for molecules is presented. The relationship is based on corrected free atom energies. The correction factor reflects the change in the electrostatic potential at the nucleus of the atom in going from the free state to the molecule. Numerical testing shows a very good agreement with HF–SCF data as well as with other similar approximate formulas. (AIP)
Full Text
Published Version
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a call