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Giesen, Thomas; Berndt, Ute; Yamada, Kōichi; Fuchs, Guido W.; Schieder, R.; Winnewisser, G.; Provencal, R. A.; Keutsch, Frank N.; Orden, Alan Van; Saykally, R. J.

doi:10.1002/1439-7641(20010417)2:4<199::aid-cphc199>3.3.co;2-k

Cited by 2 publications

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“…C 10 is well-known to represent a structural transition point for small neutral carbon clusters. , Although linear structures are calculated to be either lower or comparable in energy to cyclic species for all smaller clusters, at C 10 and beyond, cyclic species are predicted to be much more stable. ,, C 10 also satisfies Hückel's Rule for aromaticity, and it is thought that this gives it added stability . The cation is also strongly favored by theory in its cyclic configuration. ,, Matrix isolation and gas-phase IR spectroscopy have described the linear species, ,,− , while an electronic transition in a neon matrix has been assigned to the cyclic species . The cation was shown convincingly by ion mobility measurements to have the predicted cyclic structure …”

Section: Resultsmentioning

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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Section: Resultsmentioning

confidence: 99%

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

et al. 2007

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“…Apart from the mere astrophysical relevance, pure carbon clusters are still of great interest for molecular spectroscopists even after many years of research on their structures, infrared frequencies, and electronic properties. Thanks to rotationally resolved infrared spectra of C 3 -C 10 and C 13 , [9][10][11] it is now commonly accepted that small carbon clusters appear as linear chains, although some important aspects, e.g., their bending dynamics, are still not well understood.…”

Section: Introductionmentioning

confidence: 99%

High resolution infrared spectra of the linear carbon cluster C7: The ν4 stretching fundamental band and associated hot bands

Neubauer-Guenther

Giesen²,

Yamada³

2007

The Journal of Chemical Physics

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High resolution infrared spectra of the nu(4) fundamental antisymmetric stretching mode and associated hot bands of the linear carbon cluster C(7) were recorded using a tunable diode laser spectrometer in the frequency range of 2135-2141 cm(-1). Spectra of the nu(4) fundamental, nu(4)+nu(11)-nu(11), nu(4)+2nu(11)-2nu(11), and nu(4)+nu(8)-nu(8), bands have been analyzed and are compared to recent experimental results and high level ab initio calculations. In particular, the presented results give experimental evidence for the rigidity of C(7) and confirm theoretical predictions of a rather regular chain molecule, similar to the cases of C(4), C(5), and C(9). For the two energetically low-lying bending modes, nu(8) and nu(11), the rotational constants differ by less than 0.2%, from the ground state value, B(0)=0.030 624 4(28) cm(-1), in good agreement with the recent calculations by Botschwina [Chem. Phys. Lett. 354, 148 (2002)]. From the hot band analysis and the [script-l]-type doubling constant q, experimental values for the band origins of the nu(8) and nu(11) fundamentals have been derived.

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Cited by 2 publications

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

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

High resolution infrared spectra of the linear carbon cluster C7: The ν4 stretching fundamental band and associated hot bands

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