Fourier transform infrared identification of the ν5(σ
 u) fundamental of SiC5Si

In the course of a 5 μm high‐resolution infrared study of laser ablation products from carbon–sulfur targets, the ν1 vibrational mode region of linear C3S has been studied continuously from 2046 to 2065 cm−1. Besides the prominent vibrational fundamental, the region was found to feature the ν1+ν5−ν5, ν1+ν4−ν4, and even ν1+ν3−ν3 hot bands, the latter two of which were observed for the first time. Owing to the high signal‐to‐noise ratio obtained, the ν1 mode of C334S could also be observed in natural abundance for the first time at high spectral resolution in the infrared. At 2061 cm−1, hidden inside the R−branch of the C3S ν1 fundamental mode, a weak new band is observed which exhibits very tight line spacing and stems from a heavy both carbon and sulfur containing carrier. On the basis of high‐level quantum‐chemical calculations of selected carbon–sulfur chains and other carbon‐rich cumulenes, this feature is attributed to the ν5 vibrational fundamental of linear SC7S, which stands for the first gas‐phase spectroscopic detection of this long cumulenic chain.

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Carbon–sulfur chains: A high‐resolution infrared and quantum‐chemical study of C₃S and SC₇S

Dudek

Salomon

Fanghänel

et al. 2017

Int J of Quantum Chemistry

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Predictive coupled-cluster isomer orderings for some SinCm (m, n ≤ 12) clusters: A pragmatic comparison between DFT and complete basis limit coupled-cluster benchmarks

Byrd

Lutz

Jin

et al. 2016

The Journal of Chemical Physics

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Predictive coupled-cluster isomer orderings for some Si n C m (m, n ≤ 12) clusters; A pragmatic comparison between DFT and complete basis limit coupled-cluster benchmarks.Jason N. Byrd, 1, 2, a) Jesse J. The accurate determination of the preferred Si 12 C 12 isomer is important to guide experimental efforts directed towards synthesizing SiC nano-wires and related polymer structures which are anticipated to be highly efficient exciton materials for opto-electronic devices. In order to definitively identify preferred isomeric structures for silicon carbon nano-clusters, highly accurate geometries, energies and harmonic zero point energies have been computed using coupled-cluster theory with systematic extrapolation to the complete basis limit for set of silicon carbon clusters ranging in size from SiC 3 to Si 12 C 12 . It is found that post-MBPT(2) correlation energy plays a significant role in obtaining converged relative isomer energies, suggesting that predictions using low rung density functional methods will not have adequate accuracy. Utilizing the best composite coupled-cluster energy that is still computationally feasible, entailing a 3-4 SCF and CCSD extrapolation with triple-ζ (T) correlation, the closo Si 12 C 12 isomer is identified to be the preferred isomer in support of previous calculations [J. Chem. Phys. 2015, 142, 034303]. Additionally we have investigated more pragmatic approaches to obtaining accurate silicon carbide isomer energies, including the use of frozen natural orbital coupled-cluster theory and several rungs of standard and double-hybrid density functional theory. Frozen natural orbitals as a way to compute post MBPT(2) correlation energy is found to be an excellent balance between efficiency and accuracy.

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ELECTRONIC TRANSITIONS OF JET-COOLED SiC₂, Si₂C_n(n=1−3), Si₃C_n(n= 1,2), AND SiC₆H₄BETWEEN 250 AND 710 nm

Steglich

Maier

2015

ApJ

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Fourier transform infrared identification of the ν5(σ u) fundamental of SiC5Si

Cited by 3 publications

References 28 publications

Carbon–sulfur chains: A high‐resolution infrared and quantum‐chemical study of C₃S and SC₇S

Carbon–sulfur chains: A high‐resolution infrared and quantum‐chemical study of C₃S and SC₇S

Predictive coupled-cluster isomer orderings for some SinCm (m, n ≤ 12) clusters: A pragmatic comparison between DFT and complete basis limit coupled-cluster benchmarks

ELECTRONIC TRANSITIONS OF JET-COOLED SiC₂, Si₂C_n(n=1−3), Si₃C_n(n= 1,2), AND SiC₆H₄BETWEEN 250 AND 710 nm

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Fourier transform infrared identification of the ν5(σ u) fundamental of SiC5Si

Cited by 3 publications

References 28 publications

Carbon–sulfur chains: A high‐resolution infrared and quantum‐chemical study of C3S and SC7S

Carbon–sulfur chains: A high‐resolution infrared and quantum‐chemical study of C3S and SC7S

Predictive coupled-cluster isomer orderings for some SinCm (m, n ≤ 12) clusters: A pragmatic comparison between DFT and complete basis limit coupled-cluster benchmarks

ELECTRONIC TRANSITIONS OF JET-COOLED SiC2, Si2Cn(n=1−3), Si3Cn(n= 1,2), AND SiC6H4BETWEEN 250 AND 710 nm

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Carbon–sulfur chains: A high‐resolution infrared and quantum‐chemical study of C₃S and SC₇S

Carbon–sulfur chains: A high‐resolution infrared and quantum‐chemical study of C₃S and SC₇S

ELECTRONIC TRANSITIONS OF JET-COOLED SiC₂, Si₂C_n(n=1−3), Si₃C_n(n= 1,2), AND SiC₆H₄BETWEEN 250 AND 710 nm