Ab Initio Calculations on the Tricarbon Monoxide Molecule C3O

Hochlaf, M.

doi:10.1006/jmsp.2001.8475

Cited by 11 publications

(16 citation statements)

References 22 publications

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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

A&A

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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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Section: Introductionmentioning

confidence: 99%

Ab initio characterization of linear C₃Si isomers

Inostroza¹,

Hochlaf²,

Senent³

et al. 2008

A&A

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“…We have investigated the mm-wave and submm-wave spectra of C 3 O in the ground state and in the v 5 = 1, v 5 = 2, and v 5 = 3 bending excited states, which all lie below 400 cm −1 (Hochlaf 2001). An earlier set of cm-wave and mm-wave frequency data was available for the vibrational ground state (see Klebsch et al 1985, and references therein), for which we have extended the measurements reaching a frequency as high as 739 GHz.…”

Section: Observed Spectra and Analysismentioning

confidence: 99%

“…Owing to the l-type resonance effects, each J + 1 ← J transition of v 5 = 1 is split into a doublet (l-type doubling), whereas the v 5 = 2 and v 5 = 3 lines are split into a triplet and a quadruplet of components, respectively. From ab initio calculations (Hochlaf 2001;Botschwina 2005) their vibrational energy can be estimated to be about 230 cm −1 and 340 cm −1 , thus the 300 K peak intensity of their transitions is expected to be 1/3 and 1/5 of the corresponding ground state lines. At this level of intensity, the spectral congestion was very high and the method described in the Experiment section proved to be crucial for the identification and assignment of the line multiplets belonging to the v 5 = 2 and v 5 = 3 states.…”

Section: The Ground Statementioning

confidence: 99%

“…Few low-J rotational lines of the v 5 = 1 bending state were recorded by Brown et al (1985), while for the v 5 = 2 and v 5 = 3 overtone states the only available spectroscopic data are those derived from the rovibrational bandby-band analysis of the ν 1 hot band system (McNaughton et al 1991). The ν 5 bending mode of C 3 O has an energy of 114 cm −1 (Hochlaf 2001), thus the first members of its vibrational ladder might be populated by the radiative pumping mechanism occurring in IRC+10216, which is one of the brightest objects of Article published by EDP Sciences the infrared sky. In this object, several molecules in vibrationally excited states have already been detected, including the carbon chains C 3 H, C 4 H, and HC 3 N (Cernicharo et al 2000).…”

Section: Introductionmentioning

confidence: 99%

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Accurate rest frequencies for the submillimetre-wave lines of C$_{\sf 3}$O in ground and vibrationally excited states below 400 cm$^{\sf -1}$

Bizzocchi¹,

Esposti²,

Dore³

2008

A&A

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The submillimetre-wave spectrum of C 3 O (X 1 Σ + ) has been investigated in the laboratory using a source-modulation microwave spectrometer equipped with a gas-phase flow pyrolysis system for the production of unstable chemical species. C 3 O was produced by thermal decomposition of fumaryl chloride at 900• C. Thirty-seven new rotational transitions were observed in the frequency range 307-740 GHz for the ground vibrational state, reaching a J quantum number as high as 76. Additionally, new millimetre-wave and submillimetre-wave lines were recorded for the bending fundamental v 5 = 1, and for its overtones v 5 = 2 and v 5 = 3 whose rotational spectra have been identified for the first time. The new laboratory measurements provide much improved rest frequencies in the submillimetre spectral region for the ground state spectra of C 3 O, and for the first levels of its low-energy v 5 vibrational ladder, useful for the radioastronomical identification of their rotational lines in the ISM.

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“…After that, numerous investigations have been done on the SiCO species 4–8. 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.…”

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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Ab Initio Calculations on the Tricarbon Monoxide Molecule C3O

Cited by 11 publications

References 22 publications

Ab initio characterization of linear C₃Si isomers

Ab initio characterization of linear C₃Si isomers

Accurate rest frequencies for the submillimetre-wave lines of C$_{\sf 3}$O in ground and vibrationally excited states below 400 cm$^{\sf -1}$

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

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Ab Initio Calculations on the Tricarbon Monoxide Molecule C3O

Cited by 11 publications

References 22 publications

Ab initio characterization of linear C3Si isomers

Ab initio characterization of linear C3Si isomers

Accurate rest frequencies for the submillimetre-wave lines of C$_{\sf 3}$O in ground and vibrationally excited states below 400 cm$^{\sf -1}$

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

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Ab initio characterization of linear C₃Si isomers

Ab initio characterization of linear C₃Si isomers

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