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Botschwina, Peter

doi:10.1016/j.cplett.2005.12.106

Cited by 4 publications

(2 citation statements)

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“…Tables and ), are only 0.4 cm -1 or less. Since there are no clear indications for large anharmonicity effects on the bending vibrations, the predictions from the present work for linear C 17 and C 19 should have almost the same quality as those for C 13 and C 15 from the author's earlier work …”

Section: Resultssupporting

confidence: 58%

“…During the past two years, the author has theoretically investigated the bending potentials of linear C 2 n +1 chains up to C 15 13,14 and arrived at the conclusion that all of those species with n > 1 are fairly normal semirigid molecules. Likewise, no indication of floppiness was found in a theoretical investigation of linear carbon chains of type C 2 n up to C 10 , which have electronic ground states of 3 Σ g - symmetry and may also be classified as cumulenic systems with short CC double bonds.…”

Section: Introductionmentioning

confidence: 98%

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Coupled Cluster Study of the Linear Carbon Chains C₂_n₊₁ (n = 5−9)

Botschwina

2007

J. Phys. Chem. A

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Making use of the coupled cluster variant CCSD(T) in conjunction with Dunning's cc-pVTZ basis set, equilibrium structures and complete harmonic force fields have been calculated for the linear carbon chains of type C2n+1 with n = 5-9. With the exception of C3, which is a well-known "floppy" molecule with an extremely shallow bending potential, all members of the C2n+1 series up to C19 appear to behave like fairly normal semirigid molecules. The IR active bending vibrations of lowest wavenumber for C17 and C19, which may be of interest to forthcoming far-infrared astronomy, are predicted to occur at 13.1 and 11.1 cm(-1), respectively, with corresponding absolute IR intensities of 6.6 and 5.9 km mol-1. Huge IR intensities are calculated for one antisymmetric stretching vibration per chain (19,948, 29,632, and 30,040 km mol(-1) for C15, C17, and C19, respectively). A quantitative description of these vibrations may require the explicit consideration of anharmonicity effects and electronic structure calculations going beyond CCSD(T).

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Section: Resultssupporting

confidence: 58%

Section: Introductionmentioning

confidence: 98%

Coupled Cluster Study of the Linear Carbon Chains C₂_n₊₁ (n = 5−9)

Botschwina

2007

J. Phys. Chem. A

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Linear C_n Clusters: Are They Acetylenic or Cumulenic?

Yang

Kertész

2007

J. Phys. Chem. A

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Uncapped linear Cn clusters have been studied with hybrid density functional theory focusing on the geometry, HOMO-LUMO gap, and the longitudinal optical (LO) vibrational mode. The latter two correlate well with the bond length alternation (BLA) of the optimized geometry. Due to end effects, the BLA is not constant along the chains. The degree of BLA changes continuously with increasing n: starting with essentially nonalternating structures (cumulenic), then turning into strongly alternating (acetylenic) structures. This transition has not yet been described or characterized and occurs at relatively large values of n. The implications for the widely observed characteristic LO vibrational bands of linear carbon clusters are discussed.

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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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A coupled cluster study of the IR active bending vibrations of C2 chains (n= 2–5) in their 3Σg- electronic ground states

Cited by 4 publications

References 27 publications

Coupled Cluster Study of the Linear Carbon Chains C₂_n₊₁ (n = 5−9)

Coupled Cluster Study of the Linear Carbon Chains C₂_n₊₁ (n = 5−9)

Linear C_n Clusters: Are They Acetylenic or Cumulenic?

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

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A coupled cluster study of the IR active bending vibrations of C2 chains (n= 2–5) in their 3Σg- electronic ground states

Cited by 4 publications

References 27 publications

Coupled Cluster Study of the Linear Carbon Chains C2n+1 (n = 5−9)

Coupled Cluster Study of the Linear Carbon Chains C2n+1 (n = 5−9)

Linear Cn Clusters: Are They Acetylenic or Cumulenic?

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

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Product

Resources

About

Coupled Cluster Study of the Linear Carbon Chains C₂_n₊₁ (n = 5−9)

Coupled Cluster Study of the Linear Carbon Chains C₂_n₊₁ (n = 5−9)

Linear C_n Clusters: Are They Acetylenic or Cumulenic?