Theoretical study of the C3S molecule

Zaidi, Ali; Lahmar, S.; Lakhdar, Z. Ben; Rosmus, P.; Hochlaf, M.

doi:10.1007/s00214-005-0683-7

Cited by 12 publications

(15 citation statements)

References 21 publications

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“…Dedicated studies of C 3 S properties such as empirical equilibrium structural parameters, vertical excitation energies and excited electronic states, harmonic and anharmonic force fields, and energetically higher lying structural isomers have been reported by a number of authors (see e.g., Refs. [25,[27][28][29]).…”

Section: Q U a N T U M Ch E M Ic Al Ca L C U L At Io N Smentioning

confidence: 99%

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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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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Section: Q U a N T U M Ch E M Ic Al Ca L C U L At Io N Smentioning

confidence: 99%

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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“…In the last decade, we performed a series of systematic studies of odd and even pure carbon chains (C 4 , C 5 , C 6 , and C 4 + ) and some of their mono substituted species (C 3 O, C 3 S), searching for spectroscopic parameters of the ground electronic states and characterizing their low electronic excited states (Massó et al 2006;Senent et al 2007;Massó et al 2007Massó et al , 2008Hochlaf et al 2007Hochlaf et al , 2001; Zaidi et al 2005). The main aim of these computations is to help the assignment of the IR bands observed in astrophysical sources.…”

Section: Introductionmentioning

confidence: 99%

Ab initio characterization of linear C₃Si isomers

Inostroza¹,

Hochlaf²,

Senent³

et al. 2008

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Aims. This paper presents an ab initio characterization of linear isomers of C 3 Si, which are suitable species for astrophysical detection in carbon-rich sources. Methods. By the help of multiconfigurational calculations, two linear minima are characterized, namely l-SiCCC and l-CSiCC, whose relative energy is 3.3 eV, and their electronic ground states have X 3 Σ − symmetry, and their electronic spectra present a high density of electronic states at low energy. Anharmonic spectroscopic parameters are predicted for both isomers and for different isotopomers using second order perturbation theory and force fields derived form 6D-potential energy surfaces. Results. The fundamental frequencies of the IR active bendings are predicted to lie around 434 cm -1 and 169 cm -1 for l-SiCCC. The rotational constants (B e ) are computed to be 2753.16 MHz for l-SiCCC and 3205.37 MHz for l-CSiCC. For l-SiCCC, a relatively large spin-spin constant (λ = −0.605 cm -1 ) arises from the interaction between the ground X 3 Σ − and the lowest 1 Σ + excited state, located at 0.46 eV, resulting in complex vibrational IR-band shapes, at least, when the low-frequency bendings are excited.

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“…In this section, we will discuss the similarities and difference among the Si 2 CO species and analogous C 3 O 1, 9–12, C 3 S 1, 13, SiC 2 O 14, 15, and SiC 2 S 16, 17 species (see Table IV). The global states of C 3 O (has been detected in outer space), C 3 S 1 (has been detected in outer space), SiC 2 O 14 (has been synthesized in the laboratory), and SiC 2 S (has been found in the laboratory)16 are all singlet linear XCCY (X = C or Si; Y = O or S) structures, whereas that of Si 2 CO is a singlet three‐membered ring form.…”

Section: Resultsmentioning

confidence: 99%

“…Of particular interest, the experimental and theoretical investigations have shown the 18‐valence electrons species C 3 O 9–12 has a linear singlet ground state, whereas no cyclic form can be located as a minimum. Though as for the C 3 S 13, it has two stable cyclic forms besides a liner singlet ground state. Recently, Sanz et al found another 18‐valence electrons species SiCCO for the first time in a supersonic expansion by a DC electric discharge of silane, acetylene, and carbon monoxide highly diluted in neon.…”

Section: Introductionmentioning

confidence: 99%

Bonding and correlation analysis of various Si₂CO isomers on the potential energy surface

Zhou

Liu

et al. 2008

Int J of Quantum Chemistry

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ABSTRACT:At various levels of theory, singlet and triplet potential energy surfaces (PESs) of Si 2 CO, which has been studied using matrix isolation infrared spectroscopy, are investigated in detail. A total of 30 isomers and 38 interconversion transition states are obtained at the B3LYP/6-311G(d) level. At the higher CCSD(T)/6-311ϩG(2d)// QCISD/6-311G(2d)ϩZPVE level, the global minimum 1 1 (0.0 kcal/mol) corresponds to a three-membered ring singlet O-cCSiSi ( 1 AЈ). On the singlet PES, the species 1 2 (0.2 kcal/ mol) is a bent SiCSiO structure with a 1 AЈ electronic state, followed by a threemembered ring isomer Si-cCSiO ( 1 AЈ) 1 3 (23.1 kcal/mol) and a linear SiCOSi 1 4 ( 1 ⌺ ϩ ) (38.6 kcal/mol). The isomers 1 1, 1 2, 1 3, and 1 4 possess not only high thermodynamic stabilities, but also high kinetic stabilities. On the triplet PES, two isomers 3 1 ( 3 B 2 ) (18.8 kcal/mol) and 3 7 ( 3 AЉ) (23.3 kcal/mol) also have high thermodynamic and kinetic stabilities. The bonding natures of the relevant species are analyzed. The similarities and differences between C 3 O, C 3 S, SiC 2 O, and SiC 2 S are discussed. The present results are also expected to be useful for understanding the initial growing step of the COdoped Si vaporization processes.

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Theoretical study of the C3S molecule

Cited by 12 publications

References 21 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

Ab initio characterization of linear C₃Si isomers

Bonding and correlation analysis of various Si₂CO isomers on the potential energy surface

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Theoretical study of the C3S molecule

Cited by 12 publications

References 21 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

Ab initio characterization of linear C3Si isomers

Bonding and correlation analysis of various Si2CO isomers on the potential energy surface

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Product

Resources

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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

Ab initio characterization of linear C₃Si isomers

Bonding and correlation analysis of various Si₂CO isomers on the potential energy surface