Hartree–Fock static longitudinal (hyper)polarizability of polyyne

Toto, Joseph L.; Toto, Teressa Tangredi; Melo, Celso P. de; Kirtman, Bernard; Robins, Kathleen A.

doi:10.1063/1.471547

Cited by 67 publications

(46 citation statements)

References 45 publications

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“…They observe that the use of the idealized geometry of Archibong and Thakkar will lead to a polarizability which is only about 80% of the result for C 26 H 2 which they obtain. 32 Bearing this in mind it is seen that our results compare favorably with theirs.…”

Section: Discussionsupporting

confidence: 83%

“…Also Toto et al have investigated both the polarizabilities and hyperpolarizabilities of the polyynes. 32 They extrapolate to the infinite chain using the method suggested by Kirtman et al 2 Using optimized geometries and larger basis sets their results are somewhat larger than what we find. They observe that the use of the idealized geometry of Archibong and Thakkar will lead to a polarizability which is only about 80% of the result for C 26 H 2 which they obtain.…”

Section: Discussioncontrasting

confidence: 71%

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Static and dynamic polarizability calculations for the polyyne series (C2nH2) with extrapolation to the infinite chain

Dalskov¹,

Oddershede²,

Bishop

1998

The Journal of Chemical Physics

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We have calculated static and dynamic longitudinal polarizabilities, ␣ zz (Ϫ;), for the polyyne series, C 2n H 2 , using both the uncorrelated random phase approximation and the correlated second-order polarization propagator approximation. The calculated polarizabilities are extrapolated to the value for the infinitely long chain using seven different extrapolation techniques. We employ both conventional schemes, such as the fitting of simple polynomials, as well as new schemes, such as the fitting of a Padé approximant, or purely mathematically motivated nonlinear sequence transformations which have not previously been used in connection with this property. For the direct fits, where the number of parameters is the same as the number of points, we find that the most stable and reliable extrapolation schemes are to be found among the latter.

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Section: Discussionsupporting

confidence: 83%

Section: Discussioncontrasting

confidence: 71%

Static and dynamic polarizability calculations for the polyyne series (C2nH2) with extrapolation to the infinite chain

Dalskov¹,

Oddershede²,

Bishop

1998

The Journal of Chemical Physics

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“…These two dependencies converge to a common limit, which amounts to 1.190 ä for the CC bond and 1.366 ä for the CÀC bond. This is in fair agreement with recent estimates for infinite acetylene by Toto et al [34], which were 1.196 ± 1.203 ä and 1.357 ± 1.373 ä, respectively. An analogous extrapolation with cumulenes leads to a uniform value of 1.297 and 1.301 ä for D 2h and D 2d cumulenes, respectively.…”

supporting

confidence: 92%

Polyacetylenes and Cumulenes, Potential Elements for Molecular Machines and Precursors of Carbon Clusters: A Theoretical Study

Zahradník

Šroubková

2003

Helvetica Chimica Acta

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Dedicated to Professor Jack D. Dunitz, a pioneer in science, on the occasion of his 80th birthday A recently described very simple procedure for estimating Hartree ± Fock (H. F.) energy and accurate nonrelativistic energy has been used with simple hydrocarbons possessing CC or CC bonds and for the acetylene dimer. Experimental characteristics (heats of formation, ionization potentials, electron affinities), structural features, and reactivity have been discussed in terms of quantum-chemistry characteristics at the H. F. level and also at a level including a part of electron correlation. Deviations from linearity with derivatives of long polyacetylenes and cumulenes are ascribed to the lowest-energy deformation vibrations, which decrease rapidly when passing from short to long acetylenic and cumulenic chains. The role of derivatives and heteroanalogues of hydrocarbons under study in atmospheric and interstellar chemistry is briefly mentioned. Derivatives with enhanced stability represent potentially promising construction materials for molecular devices and also resources for the preparation of defined clusters of C-atoms.Introduction. ± The purpose of this study is fourfold. First, it is connected with our recent work dealing with a simple extrapolation scheme for estimating H. F. and accurate nonrelativistic energies of atoms and molecules [1]. Second, infinite chains of various sorts of organic polymers attracted our attention as conductors and semiconductors already long time ago [2]. The systems studied in this paper represent, on the one hand, the first members of a series limiting at infinitely conjugated sp C-atom chains, and, on the other hand, especially the analogues thereof, represent rods for the potential connection of building elements of molecular machines [3]. Third, the species under study may serve as starting materials for preparing various sorts of C-atom clusters. Finally, some of the above-named hydrocarbons and derivatives thereof play a significant role in atmospheric and interstellar chemistry [4].To keep the size of this literature survey reasonable, we quote papers assuming, in our opinion, a key position in the area. These papers and references cited therein offer a rather complete picture of the situation. It is remarkable how much attention the realm of acetylenes, cumulenes, and derivatives thereof has attracted in recent years [5].It was Kloster-Jensen in the Heilbronner group who synthesized [6] in the seventies dihalodiacetylenes and halomethylacetylenes, in connection with photoelectron and vibrational spectroscopy, and, moreover, di-through pentaacetylene and recorded their electronic and photoelectron spectra. They also included a warning concerning explosiveness of triacetylene and quoted in this connection a work [7a] in which remarkable violence of detonations of triacetylene is mentioned. (Risk of violent detonation is mentioned in several papers by Gladysz, vide infra.)

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“…Using the theoretical polyyne bond lengths of Toto et al (27) Integrated band intensities are determined from the slope S of the linear law [1], giving band surface versus pressure. Experimental curves are plotted for the main bands in Fig.…”

Section: Resultsmentioning

confidence: 99%

IR Spectrum of C8H2: Integrated Band Intensities and Some Observational Implications

Shindo

Bénilan

Chaquin

et al. 2001

Journal of Molecular Spectroscopy

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Hartree–Fock static longitudinal (hyper)polarizability of polyyne

Cited by 67 publications

References 45 publications

Static and dynamic polarizability calculations for the polyyne series (C2nH2) with extrapolation to the infinite chain

Static and dynamic polarizability calculations for the polyyne series (C2nH2) with extrapolation to the infinite chain

Polyacetylenes and Cumulenes, Potential Elements for Molecular Machines and Precursors of Carbon Clusters: A Theoretical Study

IR Spectrum of C8H2: Integrated Band Intensities and Some Observational Implications

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