Electronic structure of NH+: An ab initio study
We report ab initio self-consistent field MRSD-CI electronic structure calculations of the NH+ cation. A basis set of DZ + POL quality augmented with Rydberg and bond functions was employed together with an extensive treatment of electron correlation. More than 50 electronic states of NH+ are reported, including doublets, quartets, and sextets. Leading configurations, vertical ionization energies of NH, vertical excitation energies of NH+, and potential energy curves are reported. Spectroscopic properties calculated for the known bound electronic states of NH+ are found in good agreement with experiment. © 2004 Wiley Periodicals, Inc. Int J Quantum Chem, 2005
Abstract The syntheses, magnetic properties, and reactions with nitrogen donors of a number of related A2[Fe2CI6 salts (A = H-TMPP, PPh4, Et4N, AsPh4, ppn) ([H-TMPP Cl = [H-P(C6H2(OMe3)3 Cl) as well as the neutral cluster Fe4CI8(THF)6 are discussed.