Model Potential Method in Molecular Calculation: Application to SrX2 and BaX2 (X: F, Cl, Br, and I).

Abstract Electronic structures of SrX 2 and BaX 2 (X = F, Cl, Br, and I) were calculated in the Hartree—Fock scheme using newly determined model potentials and valence basis sets. Calculated bond lengths agree well with the experimental data. BaF 2 , BaCl 2 , BaBr 2 , and SrF 2 were calculated to be bent. Total energy minimums for the other molecules were found at the apex angle of 180°. However, the potential energy surfaces for bending motions were extremely flat for these molecules. The linear or bent nature of these molecules is discussed in detail with reference to the results of population analysis, Walsh diagram, and contour maps of MOs and of the electron density change upon molecular formation