The first experimental observation of electronic transitions in C2+ and C2D+

O’Keefe, Anthony; Derai, R.; Bowers, Michael T.

doi:10.1016/0301-0104(84)80051-8

Cited by 39 publications

(11 citation statements)

References 13 publications

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“…In 1972, Meinel made his first spectra observations in a flash discharge. In 1984, O’Keefe et al performed the first observations of electronic transitions in the C 2 + by high-resolution translational energy spectroscopy. Subsequently in 1987, Forney et al identified the B 4 Σ u – ← X 4 Σ g – electronic transition of the cation in a 5 K neon matrix by laser-induced fluorescence (LIF) spectrum.…”

Section: Introductionmentioning

confidence: 99%

Potential Energy Curves, Spectroscopic Parameters, and Spin–Orbit Coupling: A Theoretical Study on 24 Λ-S and 54 Ω States of C₂⁺ Cation

et al. 2013

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The potential energy curves (PECs) of 24 Λ-S states and 54 Ω states of the C2(+) cation are studied in detail using an ab initio quantum chemical method. All the PEC calculations are made for internuclear separations from 0.09 to 1.11 nm by the complete active space self-consistent field method, which is followed by the internally contracted multireference configuration interaction approach with the Davidson modification (MRCI+Q). All the Λ-S states involved dissociate into the first dissociation limit, C((3)Pg) + C(+)((2)Pu), of C2(+) cation, of which only the 2(2)Σg(-) and 2(4)Σg(-) are repulsive. The spin-orbit (SO) coupling effect is accounted for by the Breit-Pauli Hamiltonian with an aug-cc-pCVTZ basis set. To improve the quality of PECs, core-valence correlation and scalar relativistic corrections are included. Core-valence correlation corrections are taken into account with an aug-cc-pCVTZ basis set. Scalar relativistic correction calculations are done by the third-order Douglas-Kroll Hamiltonian approximation with the cc-pVQZ basis set. All the PECs are extrapolated to the complete basis set limit. The convergence observations of present calculations are made, and the convergent behavior is discussed with respect to the basis set and level of theory. With the PECs obtained by the MRCI+Q/CV+DK+56 calculations, the spectroscopic parameters of 22 Λ-S bound states of C2(+) cation are evaluated by fitting the first ten vibrational levels, which are obtained by solving the rovibrational Schrödinger equation using Numerov's method. In addition, the spectroscopic parameters of 51 Ω bound states generated from these Λ-S bound states are also obtained. The spectroscopic parameters are compared with those reported in the literature. Excellent agreement with available measurements is found. It is expected that the spectroscopic parameters of Λ-S and Ω states reported here are reliable predicted ones.

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Section: Introductionmentioning

confidence: 99%

Potential Energy Curves, Spectroscopic Parameters, and Spin–Orbit Coupling: A Theoretical Study on 24 Λ-S and 54 Ω States of C₂⁺ Cation

et al. 2013

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“…6c by the absence of any C 2 H 2 + coincidence signal in the corresponding energy range. To interpret this onset it is likely to assign it to the reaction where the C 2 H + ion should be in its first excited A 3 ∑ -state at 0.7-1.0 eV above the ground vibronic state [23,45,46]. The conclusions drawn from the foregoing discussion have been included in the schematic potential energy diagram along the H-C 2 H reaction coordinate shown in Fig.…”

Section: 12mentioning

confidence: 99%

How Complex can be the Unimolecular Decomposition of a Simple Molecule? The Case of Acetylene. An Electron Impact and PIPECO Investigation

Locht

Servais

1996

Zeitschrift Für Physikalische Chemie

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The dissociative ionization of C 2 H 2 , C 2 D 2 and C 2 HD is presented in this work. Excepting the H 2 + ion formation, all dissociation channels are thoroughly investigated by electron impact. The translational energy distribution as a function of the impinging electron energy and the appearance energy as a function of the translational energy are measured for all fragment ions. KE versus AE diagrams are obtained and the isotope effect is examined. All observed thresholds are analyzed in detail and dissociation mechanisms are proposed. For the C 2 H + ion, the PIPECO technique has also been used. From these discussions the H-C 2 H, HC≡CH and H-C 2 binding energy values are proposed, i.e. 5.33±0.23eV, 9.83±0.10eV and 5.44±0.40 eV respectively. The fragmentation paths leading to C + , CH 2 + and C 2 + are discussed in terms of dissociation mechanisms involving the transient vinylidene structure of the molecular ion as an intermediate.

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“…2 This ion is predicted to play a role in the chemistry of the interstellar medium. 9 Using the calculations of Petrongolo et al, 7 they were able to assign several electronic transitions. 6 While the spectroscopic evidence suggests that the species is C 2 ϩ , several theoretical treatments disagree with this assignment.…”

Section: Introductionmentioning

confidence: 99%

“…2 ⌸ 1/2u spin-orbit state. Similarly, the F 2 component is mixing with the J ϭ8.5 level of the 2 2 ⌸ 3/2u state giving rise to the Q P 22(9) and S R 22(7)transitions. Similarly, the F 2 component is mixing with the J ϭ8.5 level of the 2 2 ⌸ 3/2u state giving rise to the Q P 22(9) and S R 22(7)transitions.…”

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High-resolution spectroscopy of the 22Πu←X4Σg− forbidden transitions of C2+

Tarsitano

Neese

Oka

2004

The Journal of Chemical Physics

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The electronic absorption spectrum of the (0,2), (1,3), and (6,9) bands of the B4Sigmau(-)-X4Sigmag- system of C2+ was obtained using the velocity modulation technique in conjunction with heterodyne detection. The rotationally resolved spectrum shows perturbations, which are attributed to the 2(2)Piu state. The mixing between the B4Sigmau- state and the 2(2)Piu state for nearly degenerate levels generated enough intensity borrowing to observe twenty 2(2)Piu<--X4Sigmag- forbidden transitions. The parameters of a model Hamiltonian were fit to the bands and their corresponding forbidden transitions. Line position measurements, line strength factors, and expectation values for the orbital angular momentum Lambda' for the forbidden transitions are reported. Molecular parameters from the global fit of each band, including their corresponding forbidden transitions, are reported.

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The first experimental observation of electronic transitions in C2+ and C2D+

Cited by 39 publications

References 13 publications

Potential Energy Curves, Spectroscopic Parameters, and Spin–Orbit Coupling: A Theoretical Study on 24 Λ-S and 54 Ω States of C₂⁺ Cation

Potential Energy Curves, Spectroscopic Parameters, and Spin–Orbit Coupling: A Theoretical Study on 24 Λ-S and 54 Ω States of C₂⁺ Cation

How Complex can be the Unimolecular Decomposition of a Simple Molecule? The Case of Acetylene. An Electron Impact and PIPECO Investigation

High-resolution spectroscopy of the 22Πu←X4Σg− forbidden transitions of C2+

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The first experimental observation of electronic transitions in C2+ and C2D+

Cited by 39 publications

References 13 publications

Potential Energy Curves, Spectroscopic Parameters, and Spin–Orbit Coupling: A Theoretical Study on 24 Λ-S and 54 Ω States of C2+ Cation

Potential Energy Curves, Spectroscopic Parameters, and Spin–Orbit Coupling: A Theoretical Study on 24 Λ-S and 54 Ω States of C2+ Cation

How Complex can be the Unimolecular Decomposition of a Simple Molecule? The Case of Acetylene. An Electron Impact and PIPECO Investigation

High-resolution spectroscopy of the 22Πu←X4Σg− forbidden transitions of C2+

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Potential Energy Curves, Spectroscopic Parameters, and Spin–Orbit Coupling: A Theoretical Study on 24 Λ-S and 54 Ω States of C₂⁺ Cation

Potential Energy Curves, Spectroscopic Parameters, and Spin–Orbit Coupling: A Theoretical Study on 24 Λ-S and 54 Ω States of C₂⁺ Cation