<i>Ab</i> <i>initio</i> study of the optical spectra of C3, C5, and C7 chains

Kolbuszewski, Marcin

doi:10.1063/1.468598

Cited by 40 publications

(54 citation statements)

References 30 publications

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“…The clusters C 3,5,7 have been calculated by the CI method of quantum chemistry [11], and the predicted strong transition is in the same region, at 8.10, 6.35, and 5.54 eV, respectively, which are close to our results of 8.1, 6.4, and 5.3 eV. The oscillator strength for C 3 is calculated in [11] as about 1.1. The oscillator strength given in Table 1 is 3.1 for C 3 , but this is the strength along the chain direction.…”

Section: Resultsmentioning

confidence: 61%

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Optical response of small carbon clusters

Yabana

Bertsch

1997

Z Phys D - Atoms, Molecules and Clusters

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We apply the time-dependent local density approximation (TDLDA) to calculate dipole excitations in small carbon clusters. A strong low-frequency mode is found which agrees well with observation for clusters C_n with n in the range 7-15. The size dependence of the mode may be understood simply as the classical resonance of electrons in a conducting needle. For a ring geometry, the lowest collective mode occurs at about twice the frequency of the collective mode in the linear chain, and this may also be understood in simple terms.Comment: 19 pages, Latex(Revtex), and 7 figures Postscript; to be published in Zeit. Phys. D; contact is bertsch@phys.washington.ed

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Section: Resultsmentioning

confidence: 61%

“…The 2.1 eV π − π * transition has a very large oscillator strength (f = 10.2), which equals the strength of the TDLDA [10] and [11] mode to within 4%. The magnitude of f may be understood qualitatively as equal to the number of π electrons.…”

Section: Resultsmentioning

confidence: 98%

Optical response of small carbon clusters

Yabana

Bertsch

1997

Z Phys D - Atoms, Molecules and Clusters

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“…Chang & Graham (1982) observed ultraviolet absorption of carbon trapped in an argon matrix at 8 K and attributed it to the 1 1 Σ + u -X 1 Σ + g band system of C 3 originating near 189 nm wavelength. Forney et al (1996) discussed properties of larger linear carbon molecules and estimated by extrapolation that a strong 1 Σ + u -X 1 Σ + g band might appear in C 3 around 170 nm wavelength, which is in harmony with the computation of Kolbuszewski (1995) and is close to the expected dissociation threshold. The absorption rate in an ultraviolet transition of oscillator strength f = 1 at 170 nm would be 3.0 × 10 −9 s −1 for our adopted model of the background radiation.…”

Section: The Need For a Detailed Model Of C 3 Excitationmentioning

confidence: 79%

Interstellar C$_\mathsf{3}$ toward HD 210121

Roueff¹,

Felenbok²,

Black³

et al. 2002

A&A

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Abstract.We report the detection of the 405 nm band of interstellar C3 in absorption toward HD 210121. The abundance of triatomic carbon is approximately 1/17 of that of diatomic carbon in the same diffuse molecular cloud. Rotational levels of C3 up to J = 14 are seen in this cloud. The rotational excitation of C3 in the interstellar medium may reflect a competition between inelastic collisions, formation and destruction of the molecule, and radiative pumping in the far-infrared. The abundance of C3 is compared with chemical models. Attention is called to molecular properties that need to be better determined.

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“…For completeness we have also reported the experimental results of [19,20] and the theoretical results of [21] (TDLDA calculations) and [17,18] [19] and [20], and various calculations: TDLDA from [21], quantum chemistry (CI) calculations from [17] and [18]. We now turn towards an exploration of non-linear excitations.…”

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confidence: 99%

“…This means to leave the safe grounds of alkaline metals and to consider systems in which binding is no more metallic and involve a sizable fraction of electrons. A typical example is carbon which is of course the focus of numerous studies, as for example in the (linear domain) optical response of small carbon chains [17][18][19][20][21] or the (semi-linear domain) photoelectrons spectra obtained in C 60 [22]. For the exploratory investigations we have in mind, we restrict ourselves to the simpler case of small linear carbon chains.…”

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confidence: 99%

Dynamical Effects in the Optical Response of Carbon Chains

Berkus

Reinhard

Suraud³

2002

IJMS

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Abstract:We discuss the optical response of small carbon chains from the linear to the non linear domain in the framework of Time Dependent Local Density Approximation. We show that even for moderate ionizations, corresponding to a moderately intense excitation, the optical response exhibits significant alteration with respect to the truly linear domain response. This reflects non trivial dynamical effects at the level of electrons.Keywords: optical response; carbon chains; linear and non-linear excitations.The physics of clusters in intense fields, in particular intense lasers fields, is currently motivating many experimental and theoretical studies [1][2][3][4][5][6][7][8][9][10]. Several experiments have been performed on rare gas clusters [3,5,6] as well as on metal clusters [2,4]. In both, rare gas and noble metal clusters, intense fields can easily ionize semi-core electrons which immediately take part into the response of the system. The details of the behavior of these stripped semi-core electrons is not yet fully understood. In particular, it is expected that these electrons remain for a sizable amount of time inside the clusters, and thus actively participate into the further excitation of the system. They can thus be heated up to keV energies and behave as a plasma which can undergo giant dipole oscillations, both effects leading to a complete and very energetic destruction of the system [2,6,11]. The theoretical description of such highly non-linear situations is still at its beginning [6,[8][9][10][11]. In particular, a proper understanding of the behavior of the (originally) rather deeply bound electrons requires the use of sophisticated microscopic methods. A good starting point is the fully fledged Time Dependent Local Density Approximation (TDLDA) as developed at various levels of refinements since a few years

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Ab initio study of the optical spectra of C3, C5, and C7 chains

Cited by 40 publications

References 30 publications

Optical response of small carbon clusters

Optical response of small carbon clusters

Interstellar C$_\mathsf{3}$ toward HD 210121

Dynamical Effects in the Optical Response of Carbon Chains

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