화학공학소재연구정보센터
Chemical Physics Letters, Vol.407, No.1-3, 213-216, 2005
On the principle of maximum overlap in molecular orbital theory
Making the usual assumptions typical of elementary Huckel theory including overlap it is shown that the Huckel energy of the two-electron bond is minimized for orbitals having maximum overlap, which yields maximum strength for the straight bond. Analysis of the bond energy for the general A-B bond shows for the molecular orbital description a more complicated dependence on the one-electron exchange-overlap densities of A and B than that recently derived by us in a corresponding valence bond treatment. © 2005 Elsevier B.V. All rights reserved.