The low-lying electronic states of FeO+: Rotational analysis of the resonance enhanced photodissociation spectra of the Π7/26←X 6Σ+ system

Abstract

Articles you may be interested inMillimeter-wave rotational spectroscopy of FeCN (X 4Δi) and FeNC (X 6Δi): Determining the lowest energy isomer J. Chem. Phys. 135, 184303 (2011); 10.1063/1.3653809 Ab initio potential energy surfaces, total absorption cross sections, and product quantum state distributions for the low-lying electronic states of N 2 O J. Chem. Phys. 122, 054305 (2005); 10.1063/1.1830436Ab initio study of the ground and two low-lying electronic excited states of FeC

Density Functional Theory in Transition-Metal Chemistry: Relative Energies of Low-Lying States of Iron Compounds and the Effect of Spatial Symmetry Breaking

“…Our results for relative state energies ∆E, equilibrium internuclear distance r e , and harmonic vibrational frequencies ω e are given in Tables 4-9, where they are also compared to previous theoretical 15,[87][88][89][90][91][92] and experimental [93][94][95] results. A point of special interest is the comparison to DFT+U 19,96 calculations, 15,92 in particular PBE+U, where +U denotes a Hubbard-like 96 correction, carried out with a plane wave (PW) basis.…”

Photofragment spectroscopy of covalently bound transition metal complexes: a window into C–H and C–C bond activation by transition metal ions

“…In this technique, a photon electronically excites molecules to a state below the dissociation limit; they then non-resonantly absorb a second photon and dissociate. Brucat and co-workers [26] demonstrated the power of this technique in their study of 5 È 5 -5 Á 4 and 5 Å 3 -5 Á 4 transitions in CoO þ , and our group [87] has recently applied it to a 6 AE-6 Å transition in FeO þ . In each case, detailed analysis of the rotationally resolved spectrum gives bond lengths and a wealth of rotational constants.…”

“…As a result, these reactions have been studied extensively by experiment [5,21,[78][79][80] and theory [21,[81][82][83][84][85][86]. We have used photofragment spectroscopy to study FeO þ [25,87], NiO þ and PtO þ [28] (all of which convert methane to methanol), as well as several intermediates of the FeO þ þ CH 4 reaction [20,88].…”

“…To assess the reliability of these calculations we have also calculated [87] excited states of MnO and CrF, which are isoelectronic with FeO þ and have been well characterized by spectroscopy. The large number of unpaired electrons and the R. B.…”

DFT calculations for model diimine-iron complexes with nitric oxide and water ligands

“…There is a debate in the literature if the TDDFT method can be applied to open-shell iron complexes [29,30]. On the other hand it has been used with quite good results for high spin molecules containing iron and other transition metals [31][32][33]. The di-aqua complex with ligand 1 possesses an intense band at 575 nm, the complex with nitric oxide has an intense band below 400 nm and a band of much smaller intensity above 600 nm [27].…”