On the calculation of bonding energies by the Hartree Fock Slater method

A transition state method has been proposed for the calculation of bonding energies and bond distances within the Hartree Fock Slater Method. Calculations on a number of diatomic molecules and a few transition metal complexes show better agreement with experiment than corresponding Hartree Fock results. The proposed transition state method gives a direct connection between bond orders and bonding energies.

[1]  R. P. Messmer,et al.  Ionization potentials and bond lengths for CO, N2, and F2 using the SCF-Xα-SW method: A study of the effect of overlapping spheres , 1976 .

[2]  T. Ziegler,et al.  Hartree—Fock—Slater functions as basis for one-electron perturbation calculations for molecules: I. Calculation of ground state electric dipole polarizabilities , 1976 .

[3]  Harold Conroy,et al.  Molecular Schrödinger Equation. VIII. A New Method for the Evaluation of Multidimensional Integrals , 1967 .

[4]  J. Ferraro,et al.  A study of force fields for tetrahedral molecules and ions , 1973 .

[5]  A. Kălmăn.  Mean X–O bond lengths of the XO4n– tetrahedral oxyanions , 1971 .

[6]  E. J. Baerends,et al.  Self-consistent molecular Hartree-Fock-Slater calculations: III. The influence of non-spherical contributions to the electron density and potentials , 1975 .

[7]  A. C. Wahl,et al.  Electronic Structure of Diatomic Molecules. III. A. Hartree—Fock Wavefunctions and Energy Quantities for N2(X1Σg+) and N2+(X2Σg+, A2Πu, B2Σu+) Molecular Ions , 1966 .

[8]  Evert Jan Baerends,et al.  Self-consistent molecular hartree—fock—slater calculations. IV. On electron densities, spectroscopic constants and proton affinities of some small molecules , 1976 .

[9]  E. Baerends,et al.  The electronic structures of tetrahedral oxo-complexes. The nature of the “charge transfer” transitions , 1976 .

[10]  H. Johansen.  SCF LCAO MO calculation for MnO−4 , 1972 .

[11]  Evert Jan Baerends,et al.  Self-consistent molecular Hartree—Fock—Slater calculations I. The computational procedure , 1973 .

[12]  P. Dacre,et al.  The orbital-product expansion method for the evaluation of two-electron integrals applied to a calculation on MnO4− , 1971 .

[13]  J. C. Slater.  Statistical Exchange-Correlation in the Self-Consistent Field , 1972 .

[14]  E. Baerends,et al.  Self-consistent molecular Hartree—Fock—Slater calculations II. The effect of exchange scaling in some small molecules , 1973 .

[15]  Ronald H. Felton,et al.  A new computational approach to Slater’s SCF–Xα equation , 1975 .