A comparative MRD-CI study of the electronic spectrum of linear and cyclic C8+ clusters

Haubrich, Jan; Mühlhäuser, Max; Peyerimhoff, Sigrid D.

doi:10.1016/j.jms.2004.05.018

Cited by 9 publications

(13 citation statements)

References 17 publications

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“…Theoretical calculations on C 6 + show the complexity arising in such open-shell systems by revealing several close-lying, mixed excited electronic states. 30,31 In view of the number of new electronic transitions observed for the polyacetylene cations, it will be interesting to try to observe these in the gas phase using the ion trap approach used hitherto for their Ã 2 Π r X 2 Π transition. 14 There is also a need for a high-level theory for the excited electronic states in order to explain the details of present experimental data; configuration mixings appear significant.…”

Section: Resultsmentioning

confidence: 99%

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Higher Excited Electronic Transitions of Polyacetylene Cations HC₂_nH⁺ n = 2−7 in Neon Matrixes

2007

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The polyacetylene HC2nH+ n = 2-7 cations were produced from a mixture of diacetylene with helium in a hot cathode-discharge source. After a mass-selective deposition, their absorption spectra were studied in 6 K neon matrixes. Besides the known A2Pi <-- X2Pi system, several new transitions to higher excited 2Pi electronic states of these cations have been observed. In the case of HC4H+ and HC6H+, only one new weak absorption system has been detected with the onset at 336.1 and 417.2 nm, respectively. These C2Pi <-- X2Pi transitions form a series that extends to HC10H+. Two further electronic transitions are observed for HC8H+ through to HC14H+; a weaker B2Piu <-- X2Pig and a strong E2Piu <-- X2Pig in the UV. The integrated intensity of the UV system of the polyacetylene cations exceeds that of the A2Pi <-- X2Pi transition by an order of magnitude.

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Section: Resultsmentioning

confidence: 99%

“…The congestion of the excited electronic states in these systems causes their vibrational bands to overlap. Theoretical calculations on C 6 + show the complexity arising in such open-shell systems by revealing several close-lying, mixed excited electronic states. , …”

Section: Resultsmentioning

confidence: 99%

Higher Excited Electronic Transitions of Polyacetylene Cations HC₂_nH⁺ n = 2−7 in Neon Matrixes

2007

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“…On the other hand, semi-empirical models were developed for neutral and charged clusters (n 6 14, 20 and 60) for dynamical application purposes [24]. In addition to these studies in electronic ground states, calculations on electronic excited states of C n and C þ n were carried out by various groups [25,26]. Also, ab initio calculations of the ionization spectrum of C n clusters were performed by Ohno et al [27] and Deleuze et al [28,29] for n 6 13.…”

Section: Theoriesmentioning

confidence: 99%

Fragmentation of small carbon clusters, a review

Béroff

Chabot

Mezdari

et al. 2009

Nuclear Instruments and Methods in Physics Research Section B:

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“…Additionally, the even-numbered species C 4 , C 6 , C 8 , and C 10 are recognized to have cyclic structures of comparable or even greater stability compared to the linear species. Extensive computational studies have examined these neutral clusters 34-49 and their corresponding ions. − Spectroscopy has been applied to the neutral systems in the gas phase 1,5,62-64 and in matrix isolation experiments. ,,− More recent experiments have employed mass-selection prior to matrix spectroscopy. ,, The various spectroscopy experiments have provided convincing evidence primarily for the linear structures. Anion clusters have been investigated with resonance-enhanced photodetachment spectroscopy, ,− mass-selected photoelectron spectroscopy, ,− and matrix infrared techniques, but there is only limited data on the corresponding cations .…”

Section: Introductionmentioning

confidence: 99%

Ionization Thresholds of Small Carbon Clusters: Tunable VUV Experiments and Theory

et al. 2007

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Small carbon clusters (C n , n=2-15) are produced in a molecular beam by pulsed laser vaporization and studied with vacuum ultraviolet (VUV) photoionization mass spectrometry.The required VUV radiation in the 8-12 eV range is provided by the Advanced Light Source (ALS) at the Lawrence Berkeley National Laboratory. Mass spectra at various ionization energies reveal the qualitative relative abundances of the neutral carbon clusters produced. By far the most abundant species is C 3 . Using the tunability of the ALS, ionization threshold spectra are recorded for the clusters up to 15 atoms in size. The ionization thresholds are compared to those measured previously with charge transfer bracketing methods. To interpret the ionization thresholds for different cluster sizes, new ab initio calculations are carried out on the clusters for n=4-10. Geometric structures are optimized at the CCSD(T) level with cc-pVTZ (or cc-pVDZ) basis sets, and focal point extrapolations are applied to both neutral and cation species to 2 determine adiabatic and vertical ionization potentials. The comparison of computed and measured ionization potentials makes it possible to investigate the isomeric structures of the neutral clusters produced in this experiment. The measurements are inconclusive for the n=4-6 species because of unquenched excited electronic states. However, the data provide evidence for the prominence of linear structures for the n = 7, 9, 11, 13 species and the presence of cyclic C 10 .

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A comparative MRD-CI study of the electronic spectrum of linear and cyclic C8+ clusters

Cited by 9 publications

References 17 publications

Higher Excited Electronic Transitions of Polyacetylene Cations HC₂_nH⁺ n = 2−7 in Neon Matrixes

Higher Excited Electronic Transitions of Polyacetylene Cations HC₂_nH⁺ n = 2−7 in Neon Matrixes

Fragmentation of small carbon clusters, a review

Ionization Thresholds of Small Carbon Clusters: Tunable VUV Experiments and Theory

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A comparative MRD-CI study of the electronic spectrum of linear and cyclic C8+ clusters

Cited by 9 publications

References 17 publications

Higher Excited Electronic Transitions of Polyacetylene Cations HC2nH+ n = 2−7 in Neon Matrixes

Higher Excited Electronic Transitions of Polyacetylene Cations HC2nH+ n = 2−7 in Neon Matrixes

Fragmentation of small carbon clusters, a review

Ionization Thresholds of Small Carbon Clusters: Tunable VUV Experiments and Theory

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Product

Resources

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Higher Excited Electronic Transitions of Polyacetylene Cations HC₂_nH⁺ n = 2−7 in Neon Matrixes

Higher Excited Electronic Transitions of Polyacetylene Cations HC₂_nH⁺ n = 2−7 in Neon Matrixes