An improved iterative maximum overlap approximation method

A new formula for calculating bond energy has been suggested in order to improve the iterative maximum overlap approximation method and to describe clearly the physical picture determining molecular geometry according to the principle of hybridization. By use of this formula, one can directly work out the equilibrium internuclear distances on the condition that the sum of bond energies in a molecule is maximum. The improved method has been examined by being applied to some alkanes and silanes, the agreement with experimental results indicates that the idea stated in this paper is reasonable.