The potential curves for the X 2Σ+g and A 2Πu states of N+2 are determined using generally contracted atomic natural orbital Gaussian basis sets and large CASSCF/multireference CI wave functions. The dependence of the X 2Σ+g– A 2Πu electronic transition moment on internuclear distance is... mehr

Modified coupled pair functional (MCPF) calculations are shown to yield the electron affinities of Cu, Cu2, and Cu3 to nearly equal accuracy. The structural results for Cu−3, together with the experimental negative ion photoelectron results, show conclusively that Cu−3 is linear in its... mehr

Accurate spectroscopic constants are presented for the lowest six singlet and lowest five triplet states of AlF and AlCl. We propose that the correct ordering of the triplet manifold in both molecules should be a 3Π, b 3Σ+, c 3Σ+, d 3Π, and e 3Δ. This supports the assignment of the triplet... mehr

The electronic states of AlN with excitation energies below about 35 000 cm−1 have been studied at the CASSCF and MRCI levels of theory. Less elaborate calculations have been performed for the low-lying states of AlN+. Although the results are not definitive, they strongly suggest a 3Π ground... mehr

The low-lying (up to about 40 000 cm−1) doublet and quartet states of AlC have been studied at the CASSCF and MRCI levels of theory. The bonding in the X 4Σ− state is shown to involve three one-electron bonds. The first excited state, a 2Π, lies about 8700 cm−1 higher and like the X... mehr

We present a theoretical study of the sensitivity of the dipole moment function (DMF) of the X 2Π ground state of OH to basis set saturation and to refinements in the correlation treatment. Emphasis is placed on determining the slope of the DMF at re and the r value at which the maximum occurs.... mehr

Theoretical calculations have been performed to determine the spectroscopic constants for the ground and selected low-lying electronic states of the transition-metal noble-gas ions VAr+, FeAr+, CoAr+, CuHe+, CuAr+, and CuKr+. Analogous calculations have been performed for the ground states of the... mehr

Ab initio calculations have been carried out on the first- and second-row transition-metal mono- and dicarbonyl positive ions. The bonding in these systems is discussed in detail. Trends in the series of mono- and dicarbonyl ions and between the first- and second-row transition metals are... mehr

The spectroscopy of the NO+ molecule has been studied using multireference configuration-interaction calculations. The peak at 21.7 eV in the photoelectron spectrum of NO is assigned to the (2) 3Π state (c 3Π) and the vibrational progression centered at 23.1 eV is assigned to the diabatic (3)... mehr