Total Energy in Iterative Huuml;ckel Theories

摘要

The relationship between the operatorFfor the MO's and the operatorHfor the total energy is studied through an expansion technique. Various cases are discussed. The Wolfsbergndash;Helmholz approximation is found to be an improper choice if applied to the elements ofFdirectly. However, it may be incorporated intoFvia introduction intoH.