The Electronic Spectrum of Jet-Cooled FeC in the Visible Region

Aiuchi, Kosuke; Shibuya, Kazuhiko

doi:10.1006/jmsp.2001.8410

Cited by 14 publications

(7 citation statements)

References 17 publications

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“…Published spectroscopic data on the 3d series of transition metal carbides, MC, are limited to the VC, 2,3 FeC, [4][5][6][7][8][9][10][11][12][13] CoC, 2,14-17 and NiC molecules, 16,18 for which the ground states have been identified as 2 ⌬ 3/2 ͑1 2 2 2 1 4 1␦ 1 ͒, 3 ⌬ 3 ͑1 2 2 2 3 1 1 4 1␦ 3 ͒, 2 ⌺ + ͑1 2 2 2 3 1 1 4 1␦ 4 ͒, and 1 ⌺ + ͑1 2 2 2 3 2 1 4 1␦ 4 ͒, respectively. Here and throughout this paper, only the valence molecular orbitals are listed; these are based primarily on the metal 3d and 4s and the carbon 2s and 2p atomic orbitals.…”

Section: Introductionmentioning

confidence: 99%

Electronic spectroscopy and electronic structure of diatomic CrC

Brugh

Morse

Καλέμος

et al. 2010

The Journal of Chemical Physics

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Optical spectra of jet-cooled diatomic CrC have been recorded in the near infrared region using resonant two-photon ionization spectroscopy combined with mass-selective detection of the resulting ions. Several weak transitions have been observed, along with one relatively strong band near 842 nm. Rotational resolution and analysis of this band confirms that the ground state is of (3)Sigma(-) symmetry. Ab initio calculations have been performed that demonstrate that the ground state is highly multiconfigurational in nature, with a leading configuration of 1sigma(2)2sigma(2)1pi(4)1delta(2) for the ten valence electrons. From the rotational analysis of the 842 nm (3)Sigma(-)<--X (3)Sigma(-) band, the derived spectroscopic constants of the ground and excited states for (52)Cr(12)C are B(0)"=0.659 97(49), lambda(0)"=6.74(24), gamma(0)"=-0.066(20), T(0)=11 870.7660(65), B'=0.608 29(39), lambda'=7.11(24), and gamma'=0.144(17) cm(-1). Here and throughout this article, 1sigma error limits are reported in parentheses. These rotational constants may be inverted to provide the bond lengths in the ground and excited states, r(0)"=1.6188(6) A and r'=1.6861(5) A, respectively. Ab initio calculations show that the upper state is the third state of (3)Sigma(-) symmetry.

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Section: Introductionmentioning

confidence: 99%

Electronic spectroscopy and electronic structure of diatomic CrC

Brugh

Morse

Καλέμος

et al. 2010

The Journal of Chemical Physics

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“…3 Since these initial studies, additional absorption, stimulated emission pumping, and laser-induced fluorescence ͑LIF͒ studies have been highly successful in sorting out the electronic states of FeC. [46][47][48] In addition, the first millimeter wave study of a transition metal carbide was carried out on FeC in 1996, 45 establishing the rotational constants to high precision. As a result of these studies, the ground state of FeC is firmly established as 3 ⌬ 3 , deriving from a 7 2 8 2 3 4 1␦ 3 9 1 molecular orbital configuration.…”

Section: Introductionmentioning

confidence: 99%

Resonant two-photon ionization spectroscopy of NiC

Brugh

Morse

2002

The Journal of Chemical Physics

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A spectroscopic investigation of jet-cooled diatomic NiC has revealed a complex pattern of vibronic levels in the wave number range from 21 700 to 27 000 cm Ϫ1. Of the more than 50 vibronic bands observed, 31 have been rotationally resolved and analyzed. All are ⍀Јϭ0 ϩ ←⍀Љϭ0 ϩ transitions, consistent with the calculated 1 ⌺ ϩ ground state of this molecule. Through the observation of vibrational hot bands in the spectra, these measurements have established that e Љ ϭ875.155 cm Ϫ1 , e x e ϭ5.38 cm Ϫ1 , B e ϭ0.640 38(14) cm Ϫ1 , ␣ e ϭ0.004 44(36) cm Ϫ1 , and r e ϭ1.6273(2) Å for 58 Ni 12 C. Several possible electronic band systems are observed, but the identification of these is hampered by extensive perturbations among the excited states. The observation of long-lived vibronic states as far to the blue as 26 951 cm Ϫ1 indicates that D 0 ͑NiC͒ у3.34 eV, and the ionization energy of NiC has been determined to fall in the range IE͑NiC͒ ϭ8.73Ϯ0.39 eV. A discussion of these results, in the context of work on other 3d transition metal carbides is also presented.

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“…To date, the rich and varied magnetic behavior displayed in bulk binary alloys suggests that bimetallic TM clusters may display interesting and potentially useful magnetic properties. Among the 30 kinds of TM clusters, due to the position of iron between the early and late TM, carbon-iron clusters have obtained comprehensive understanding of the geometrical properties, electron structures and magnetism regardless of the experimental measurements or theoretical calculations 20–27 . For example, FeC molecules are generated in a laser vaporization molecular beam source and detected by laser induced fluorescence 20 .…”

Section: Introductionmentioning

confidence: 99%

First-principle study of structural, electronic and magnetic properties of (FeC)n (n = 1–8) and (FeC)8TM (TM = V, Cr, Mn and Co) clusters

Zhang

et al. 2017

Sci Rep

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The structural, electronic and magnetic properties of the (FeC)n (n = 1–8) clusters are studied using the unbiased CALYPSO structure search method and density functional theory. A combination of the PBE functional and 6–311 + G* basis set is used for determining global minima on potential energy surfaces of (FeC)n clusters. Relatively stabilities are analyzed via computing their binding energies, second order difference and HOMO-LUMO gaps. In addition, the origin of magnetic properties, spin density and density of states are discussed in detail, respectively. At last, based on the same computational method, the structures, magnetic properties and density of states are systemically investigated for the 3d (V, Cr, Mn and Co) atom doped (FeC)8 cluster.

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The Electronic Spectrum of Jet-Cooled FeC in the Visible Region

Cited by 14 publications

References 17 publications

Electronic spectroscopy and electronic structure of diatomic CrC

Electronic spectroscopy and electronic structure of diatomic CrC

Resonant two-photon ionization spectroscopy of NiC

First-principle study of structural, electronic and magnetic properties of (FeC)n (n = 1–8) and (FeC)8TM (TM = V, Cr, Mn and Co) clusters

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