Resonant two-photon ionization spectroscopy of NiC

Brugh, Dale J.; Morse, Michael D.

doi:10.1063/1.1519257

Cited by 49 publications

(28 citation statements)

References 85 publications

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“…Between 400 and 480 nm, a mixture of Ni + CH 4 /He was used so that features due to NiC and NiH can be seen. The NiC observations are in perfect agreement with spectra recorded using resonant two-photon ionization spectroscopy [18]. A weak band, with head at 434.97 and m 0 ¼ 22 980 cm À1 , lies 869 cm À1 lower in energy than Brugh and MorseÕs NiC [23.8]X ¼ 0 þ À X 1 R þ 0-0 band and is clearly the accompanying 0-1 band.…”

Section: Lif Resultssupporting

confidence: 78%

The spectrum of nickel monoxide between 410 and 510 nm: laser-induced fluorescence and dispersed fluorescence measurements

Balfour

Cao

Jensen

et al. 2004

Chemical Physics Letters

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Section: Lif Resultssupporting

confidence: 78%

The spectrum of nickel monoxide between 410 and 510 nm: laser-induced fluorescence and dispersed fluorescence measurements

Balfour

Cao

Jensen

et al. 2004

Chemical Physics Letters

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“…11 During our investigation of NiC, spectroscopic transitions were observed in NiCH 3 as well. The vibronic spectrum, recorded using R2PI spectroscopy and displayed in Fig.…”

Section: Nichmentioning

confidence: 93%

“…1-7 A similarly large effort has been made to characterize diatomic transition metal oxides, nitrides, and carbides. [8][9][10][11][12][13][14][15][16][17][18][19][20][21][22] In addition to these pure metallic clusters and diatomic molecules, a handful of more complicated polyatomic organometallic radicals involving open d-subshell transition metals have been investigated using gas phase spectroscopic methods. These include the transition metal methylidynes TiCH, 23 VCH, 24 NbCH, 25 TaCH, 26 and WCH, 27 the dicarbide YC 2 , 28,29 the acetylide YbCCH, 30 and the cyanides CuCN 31 and NiCN.…”

Section: Introductionmentioning

confidence: 99%

Vibronic spectroscopy of unsaturated transition metal complexes: CrC2H, CrCH3, and NiCH3

Brugh

DaBell

Morse

2004

The Journal of Chemical Physics

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Vibronically resolved resonant two-photon ionization and dispersed fluorescence spectra of the organometallic radicals CrC(2)H, CrCH(3), and NiCH(3) are reported in the visible and near-infrared wavelength regions. For CrC(2)H, a complicated vibronic spectrum is found in the 11 100-13 300 cm(-1) region, with a prominent vibrational progression having omega(e) (')=426.52+/-0.84 cm(-1), omega(e) (')x(e) (')=0.74+/-0.13 cm(-1). Dispersed fluorescence reveals a v(")=1 level of the ground state with DeltaG(1/2) (")=470+/-20 cm(-1). These vibrational frequencies undoubtedly pertain to the Cr-C(2)H stretching mode. It is suggested that the spectrum corresponds to the A (6)Sigma(+)<--X (6)Sigma(+) band system, with the CrC(2)H molecule being linear in both the ground and the excited state. The related CrCH(3) molecule displays a vibronic spectrum in the 11 500-14 000 cm(-1) region. The upper state of this system displays six sub-bands that are too closely spaced to be vibrational structure, but too widely separated to be K structure. It is suggested that the observed spectrum is a (6)E<--X (6)A(1) band system, analogous to the well-known B (6)Pi<--X (6)Sigma(+) band systems of CrF and CrCl. The ground state Cr-CH(3) vibration is characterized by omega(e) (")=525+/-17 cm(-1) and omega(e) (")x(e) (")=7.9+/-6 cm(-1). The spectrum of NiCH(3) lies in the 16 100-17 400 cm(-1) range and has omega(e) (')=455.3+/-0.1 cm(-1) and omega(e) (')x(e) (')=6.60+/-0.03 cm(-1). Dispersed fluorescence studies provide ground state vibrational constants of omega(e) (")=565.8+/-1.6 cm(-1) and omega(e) (")x(e) (")=1.7+/-3.0 cm(-1). Again, these values correspond to the Ni-CH(3) stretching motion. (c) 2004 American Institute of Physics.

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“…For the ground state of 4 diatomic molecules including F 2 84 Be 2 ( 1 Σ + g ), 85 and NiC ( 1 Σ + g ), 86 we have calculated their equilibrium distances (R e ), vibration frequencies (ω e ), anharmonicity constants (ω e x e ), and vibrationrotation coupling constant (α e ) with ecCCSDt-CASSCF, CASPT2, and CCSDT methods. The basis set employed in our study is cc-pVQZ for F 2 + , O 2 + , and Be 2 and cc-pVTZ for NiC.…”

Section: B Equilibrium Distances and Spectroscopic Constants In Diatmentioning

confidence: 99%

The externally corrected coupled cluster approach with four- and five-body clusters from the CASSCF wave function

2015

The Journal of Chemical Physics

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An externally corrected CCSDt (coupled cluster with singles, doubles, and active triples) approach employing four- and five-body clusters from the complete active space self-consistent field (CASSCF) wave function (denoted as ecCCSDt-CASSCF) is presented. The quadruple and quintuple excitation amplitudes within the active space are extracted from the CASSCF wave function and then fed into the CCSDt-like equations, which can be solved in an iterative way as the standard CCSDt equations. With a size-extensive CASSCF reference function, the ecCCSDt-CASSCF method is size-extensive. When the CASSCF wave function is readily available, the computational cost of the ecCCSDt-CASSCF method scales as the popular CCSD method (if the number of active orbitals is small compared to the total number of orbitals). The ecCCSDt-CASSCF approach has been applied to investigate the potential energy surface for the simultaneous dissociation of two O-H bonds in H2O, the equilibrium distances and spectroscopic constants of 4 diatomic molecules (F2(+), O2(+), Be2, and NiC), and the reaction barriers for the automerization reaction of cyclobutadiene and the Cl + O3 → ClO + O2 reaction. In most cases, the ecCCSDt-CASSCF approach can provide better results than the CASPT2 (second order perturbation theory with a CASSCF reference function) and CCSDT methods.

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Resonant two-photon ionization spectroscopy of NiC

Cited by 49 publications

References 85 publications

The spectrum of nickel monoxide between 410 and 510 nm: laser-induced fluorescence and dispersed fluorescence measurements

The spectrum of nickel monoxide between 410 and 510 nm: laser-induced fluorescence and dispersed fluorescence measurements

Vibronic spectroscopy of unsaturated transition metal complexes: CrC2H, CrCH3, and NiCH3

The externally corrected coupled cluster approach with four- and five-body clusters from the CASSCF wave function

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