Repulsive Potentials of Atomic Ions, Atoms, and Molecules

摘要

The repulsive potentials of all alkali (plus;) and halide (minus;) ions are determined by combining the available gas phase alkali halide data, ionhyphen;rarehyphen;gas scattering data, and ionhyphen;H2O bond energy data. Computation of ionhyphen;H2O bond energies with an electrostatic model allows a selfhyphen;consistent test of scattering data and potential combining rules. Knowledge of the individual ion potentials allows computation of anisotropic molecular repulsive potentials from bond energy data. The anisotropic potentials of H2O and one component of the N2potential are computed. The ion repulsive potentials also allows testing rarehyphen;gas scattering data for consistency of radial dependences; Kr and Ne potentials may need additional scattering measurements.