Calculation of Negative Ions of B, C, N, O and F Using Noninteger n Slater Type Orbitals

Abstract

AbstractCombined Hartree‐Fock‐Roothaan calculations have been performed using noninteger n Slater type orbitals for the ground states of the lowest electron configurations 1s22s22pn (2 ≤ n ≤ 6) for negative ions of B, C, N, O and F. These results are compared with the corresponding results obtained from the use of integer n Slater type orbitals. All of the nonlinear parameters are fully optimized. The results of calculation of coupling‐projection coefficients, orbital and total energies and virial ratios are presented. It is shown that the noninteger n Slater type orbitals, in general, improve the orbital energies.