Electronic spectroscopy of jet-cooled iron monocarbide. The 3Δi←3Δi transition near 493 nm

Abstract

We report the first gas phase spectroscopic study of iron monocarbide. FeC molecules were generated in a laser vaporization molecular beam source and detected by laser induced fluorescence. Twenty-six vibronic bands have been recorded in the 430–500 nm region. Rotational analyses have been carried out for 22 of the bands. There are three lower states involved, two with Ω″=2 and one with Ω″=3. Based on our experimental observations and the ab initio calculations on RuC [Shim et al. J. Phys. Chem. 91, 3171 (1987)] the observed bands are interpreted as 3Δi←3Δi and 1Δ←1Δ transitions. The ground state electronic configuration is assigned to 1δ39σ1. Evidence for three excited electronic states (one 3Δi state, one 1Δ state and another state with Ω′=3) and for perturbations in several of their vibrational levels is presented.

Nuclear hyperfine structure in the X3Σ+ state of 91ZrC

“…With the much lower temperature the 4 P i assignment of the ground state was unambiguous, and led to the interesting result that the carbon 2p molecular orbitals lie at almost the same energy as the metal 5s. Since then a number of monocarbides have been found, most notably FeC [12,13], CoC [14,15], NiC [16], NbC [17], MoC [18], PdC [19], and WC [20].…”

Density-functional calculations of MnC(M=Fe, Co, Ni, Cu, n=1–6) clusters

“…Data of Fe-C dimer are obtained by an electronic spectroscopy study [7]. Li et al [8] studied the first-row transition metalcarbon cluster anions MC À 2 (M = Sc, V, Cr, Mn, Fe and Co) by means of photoelectron spectroscopy.…”

Quest for a universal density functional: the accuracy of density functionals across a broad spectrum of databases in chemistry and physics

“…Calculations on molecules involve separately optimized geometries for neutral molecules and cations. The equilibrium bond length of FeC is obtained [97] from the experimental bond length [139] in the ground vibrational state, while geometries for all other molecules are obtained at the QCISD/MG3 [125] level of theory. We used the MG3S basis set [96] for the main-group atoms and all molecules except FeC, for which we used the SDD + 2fg [140] basis for Fe and the def2-QZVPP basis [130] for C; we used the cc-pVTZ-DK basis set [141] for the transition metal atoms.…”