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In NH3 is examined with single-photon zero electron kinetic energy (ZEKE) spectroscopy and density functional theory and ab initio calculations. The conclusion states that the stronger metal--ligand bonding in the ion state is due to the additional charge--dipole and covalent interactions.

Four states that are derived from the 3d(sub Ni)(super 9), 3d(sub Cu)(super 10)sigma(super 2) manifold are observed by a dispersed fluorescence investigation of the low-lying electronic states of NiCu. The results are based on selection rules and comparison to ab initio and ligand field calculations, and modeled using a matrix Hamiltonian and is applied to spectroscopic molecules of AlNi, NiH, NiCl and NiF.

The group 13 metal atoms with the group 15 hydrides are prepared with laser-ablation molecular beam techniques and studied with ab initio calculations, threshold photoionization and zero electron kinetic energy photoelectron spectroscopies. The binding between the metal and ligand is enhanced nearly three to five times through this ionization.

A dispersed fluorescence investigation of the low-lying electronic states of NiCu has allowed the observation of four out of the five states that derive from the 3d(Ni)9 3d(Cu)10 sigma2 manifold. Vibrational levels of the ground X2delta(5/2) state corresponding to v = 0-11 are observed and are fit to provide omega(e) = 275.93 +/- 1.06 cm(-1) and omega(e)x(e) = 1.44 +/- 0.11 cm(-1). The v = 0 levels of the higher lying states deriving from the 3d(Ni)9 3d(Cu)10 sigma2 manifold are located at 912, 1466, and 1734 cm(-1), and these states are assigned to omega values of 3/2, 1/2, and 3/2, respectively. The last of these assignments is based on selection rules and is unequivocal; the first two are based on a comparison to ab initio and ligand field calculations and could conceivably be in error. It is also possible that the v = 0 level of the state found at 912 cm(-1) is not observed, so that T0 for the lowest excited state actually lies near 658 cm(-1). These results are modeled using a matrix Hamiltonian based on the existence of a ground manifold of states deriving from the 3d9 configuration on nickel. This matrix Hamiltonian is also applied to the spectroscopically well-known molecules AlNi, NiH, NiCl, and NiF. The term energies of the 2sigma+, 2pi, and 2delta states of these molecules, which all derive from a 3d9 configuration on the nickel atom, display a clear and understandable trend as a function of the electronegativity of the ligands.