The basis functions XA(1) and Xg(1) of the coordinates of electron 1 are chosen to be a normalized set of basis functions for the study of the electronic structure of a 1-electron homonuclear diatomic molecule with nuclei labeled A and B. It is found that the values of the integrals involving these functions are as follows: HAA= (xalh|xa) = HBB = (XBIÊ|XB) = – 1.5 hartee
HAB=(xalĤ|XB) = Hea= (x8\ÂIXA) = - 1.0 hartree
SAB = (XA|XB) = SBA = (xb|xa) = 0.2
Find the lowest electronic energy that can be computed with the variational principle using the trial function: 0(1) = CAXA(1) + C8X8(1) Your result corresponds to the energy of the bonding orbital.
a. 0.625 hartree
b. -2.083 hartree
c.-0.635 hartree
d. 1.263 hartree
e. -2.463 hartree