CHARGE-DEPENDENT HAMILTONIAN FOR 1ST-ROW AND 2ND-ROW ATOMIC PROPERTIES

Charge-dependent parameters have been developed for hydrogen through argon that allow the calculation of average valence energies for a wide range of atomic charge. These parameters allow atoms in molecules to contract or expand with charge, emulating the capability of more complex multiple-ζ ab initio calculations while retaining the simplicity of a minimal basis formalism. In addition to promotion energies being reproduced, Mulliken electronegativities are also successfully reproduced, as are absolute hardness values. © 1990 American Chemical Society.