Multireference CI calculations of radiative transition probabilities between low lying quartet states of the C2+ ion

Rosmus, P.; Werner, Hans‐Joachim; Reinsch, Ernst‐Albrecht; Larsson, Mats

doi:10.1016/0368-2048(86)85009-5

Cited by 53 publications

(30 citation statements)

References 4 publications

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“…Concerning the first possible assignment mentioned above, it has to be considered as fairly unlikely owing to the fact that no ionic C 2 + state being predicted in the energy range of 4.5 eV [31,32]. No spectroscopic data are available in this energy range.…”

Section: The C 2 + Dissociative Ionization Channelmentioning

confidence: 99%

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The dissociative ionization of C2H2. The C+, C2+ and CH2+ dissociation channels. The vinylidene ion as a transient?

Locht¹,

Davister²

1995

Chemical Physics

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The dissociative electroionization of C 2 H 2 has been investigated in the C + , C 2 + and CH 2 + dissociation channels. Both the translational energy and the appearance energies of these three ions have been measured. The kinetic energy versus appearance energy diagrams related to each of these species are discussed in detail and dissociation mechanisms are proposed for all observed onset energies. For the three ionic species, the dissociation pathways leading to the fragmentation of C 2 H 2 + into C + , C 2 + and CH 2 + , successively, have to run very likely over an isomerisation mechanism of the molecular ion. The isomeric vinylidene structure could be the most probable intermediate.

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Section: The C 2 + Dissociative Ionization Channelmentioning

confidence: 99%

“…Spectroscopic data related to this species are scarce. The most recent quantum mechanical calculations [31,32] 4 Σ g state which will correlate with the products of reaction (9) in the C 2v symmetry.…”

Section: The C 2 + Dissociative Ionization Channelmentioning

confidence: 99%

The dissociative ionization of C2H2. The C+, C2+ and CH2+ dissociation channels. The vinylidene ion as a transient?

Locht¹,

Davister²

1995

Chemical Physics

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“…Theoretically, some of the quartet states of C þ 2 have also been studied by the multi-reference (MR)-CI [33,34] and CCSD(T) methods [35]. Table 3 summarizes r e ; x e and T e for the X 4 R for r e ; T e and x e , respectively.…”

Section: Quartet States Of Cmentioning

confidence: 99%

Analytical energy gradient of high-spin multiplet state calculated by the SAC-CI method

Ishida

Toyota

Ehara

et al. 2001

Chemical Physics Letters

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A method of calculating analytical energy gradient of high-spin multiplet state by the SAC-CI (symmetry-adaptedcluster configuration-interaction) method is developed and implemented. This method is expected to be a powerful tool in studying the dynamics and properties of molecules having high spin-multiplicities. Good performance of this method is shown for the quartet states of BH þ and C þ 2 and for the quintet states of C 2 . The SAC-CI general-R method is also extended to the high-spin states, and proved to be useful especially for calculating accurate adiabatic excitation energies of the systems having quasi-degenerate orbital structure. Ó 2001 Published by Elsevier Science B.V.

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“…The excess energy of 1.14±0.18 eV has to be ascribed very likely to the electronic excitation of C 2 + in the a 2 Π u or A 4 Π g state. These are calculated at 0.82 eV and 1.3 eV above the ground state [57,58]. The energy level of 19.58 eV still lies in the B 2 Σ u + state energy range, but corresponds to the end of the vibrational structure of this state (see Fig.…”

Section: 32mentioning

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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Multireference CI calculations of radiative transition probabilities between low lying quartet states of the C2+ ion

Cited by 53 publications

References 4 publications

The dissociative ionization of C2H2. The C+, C2+ and CH2+ dissociation channels. The vinylidene ion as a transient?

The dissociative ionization of C2H2. The C+, C2+ and CH2+ dissociation channels. The vinylidene ion as a transient?

Analytical energy gradient of high-spin multiplet state calculated by the SAC-CI method

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

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