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Title: Rotationally resolved state-to-state photoelectron study of niobium carbide radical

By employing the two-color visible (VIS)-ultraviolet (UV) laser photoexcitation scheme and the pulsed field ionization-photoelectron (PFI-PE) detection, we have obtained rovibronically selected and resolved photoelectron spectra for niobium carbide cation (NbC{sup +}). The fully rotationally resolved state-to-state VIS-UV-PFI-PE spectra thus obtained allow the unambiguous assignments of rotational photoionization transitions, indicating that the electronic configuration and term symmetry of NbC{sup +}(X{sup ~}) ground state are …10σ{sup 2} 5π{sup 4} 11σ{sup 2} (X{sup ~1}Σ{sup +}). Furthermore, the rotational analysis of these spectra yields the ionization energy of NbC [IE(NbC)] to be 56 369.2 ± 0.8 cm{sup −1} (6.9889 ± 0.0001 eV) and the rotation constant B{sub 0}{sup +} = 0.5681 ± 0.0007 cm{sup −1}. The latter value allows the determination of the bond distance r{sub 0}{sup +} = 1.671 ± 0.001 Å for NbC{sup +}(X{sup ~1}Σ{sup +}). Based on conservation of energy, the IE(NbC) determined in the present study along with the known IE(Nb) gives the difference of 0 K bond dissociation energies (D{sub 0}’s) for NbC{sup +} and NbC, D{sub 0}(NbC{sup +}) − D{sub 0}(NbC) = −1855.4 ± 0.9 cm{sup −1} (−0.2300 ± 0.0001 eV). The energetic values and the B{sub 0}{sup +} constant determined in this work are valuable for benchmarkingmore » state-of-the-art ab initio quantum calculations of 4d transition metal-containing molecules.« less
Authors:
; ; ; ;  [1]
  1. Department of Chemistry, University of California, Davis, California 95616 (United States)
Publication Date:
OSTI Identifier:
22308774
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 141; Journal Issue: 2; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; BOND LENGTHS; CATIONS; DETECTION; DISSOCIATION ENERGY; ELECTRONIC STRUCTURE; EV RANGE; GROUND STATES; LASERS; MOLECULES; NIOBIUM CARBIDES; PHOTOELECTRON SPECTROSCOPY; PHOTOIONIZATION; PULSES; RADICALS; ROTATION; SPECTRA; TRANSITION ELEMENTS