Symmetry breaking and electron correlation in C603− fullerene anions

Kuprievich, V. A.; Shramko, O. V.; Kudritskaya, Z. G.

doi:10.1016/s0375-9601(97)00641-5

Cited by 5 publications

(6 citation statements)

References 16 publications

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“…Evidently the three electrons in the orthogonal t 1u orbitals are, on average, sufficiently remote from each other that typical Hund's rule exchange interactions are overridden by spin-pairing (and presumably symmetry lowering) effects. Theory can rationalize this phenomenon in terms of vibronic coupling and configuration interaction with the higher energy t 1g orbitals, [300][301][302][303][305][306][307][308][309][310][311][312] sometimes referred to as a pseudo-Jahn-Teller effect. 313 …”

Section: Magnetic Susceptibility and Spin Statesmentioning

confidence: 99%

Discrete Fulleride Anions and Fullerenium Cations

2000

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His research interests include reactive cation and superacid chemistry with inert carborane counterions, ionic liquids, bioinorganic chemistry, spin-coupling phenomena, fullerene chemistry, and new carbon-or porphyrin-based materials. He is a Sloan Fellow, a Dreyfus Teacher−Scholar Awardee, and a Guggenheim Fellow. Robert Bolskar received his B.S. degree in Chemistry from Carroll College in Waukesha, WI, in 1992. He earned his Ph.D. degree at the University of Southern California in Los Angeles under the direction of Christopher Reed in 1997, investigating the synthetic redox chemistry of fullerene anions and cations. In 1998 he moved to the University of California, Riverside, as Managing Research Associate. He is currently Senior Chemist at TDA Research in Wheat Ridge, CO. His research interests include the chemistry and physics of fullerene compounds, supramolecular chemistry, strongly oxidizing systems, and electrophilic cations.

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Section: Magnetic Susceptibility and Spin Statesmentioning

confidence: 99%

Discrete Fulleride Anions and Fullerenium Cations

2000

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“…As it is found w x in Ref. 1 , for the same model with two-center electron repulsion, the same system of 231 molecu-Ž lar integrals is represented by six invariants in-. stead of present nine due to extra linear dependencies arising from the ZDO approximation.…”

Section: Resultsmentioning

confidence: 72%

“…electron density matrices, and ij ¬ kl are two-elec-Ž tron integrals defined on the O set of orbitals we use common notations by referring pairs of functions i, j and k, l to the distributions of electron 1 . and 2, respectively .…”

Section: Application Of Molecular Invariants In Fixed-ir Approachmentioning

confidence: 99%

Multiconfigurational SCF approach for high-symmetry molecules and its applications to fullerene trianion

Kuprievich

1998

Int. J. Quant. Chem.

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A symmetry-adapted multiconfiguration self-consistent field MC SCF approach aimed at calculations of high-symmetry molecules is proposed. The selfconsistency procedure applicable to the molecular terms of any symmetry and multiplicity is developed. It holds the symmetry transformation properties of varied molecular orbitals, thus taking advantage of the relationships within the set of two-electron integrals through molecular invariants. For orbital optimization, a unified coupling operator is constructed on the basis of the pseudosecular method providing for efficient convergence to energy minimum. Based on the group-theory technique, computer codes have been developed for straightforward determination of the invariant expansions for Ž . two-electron integrals and configuration interaction CI matrix elements. Calculated in this way, the expansion coefficients are presented for the three-electron states that originate from joint t and t shells of an icosahedral fullerene C , the case important for lowest quasi--electronic states of C 3y are discussed. ᮊ

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“…The calculations are performed with four different e-e potentials mentioned above, denoting them as OY [5], MK [6], GRZ [7], and BS [8]. They are displayed in Figure 1.…”

Section: Modelmentioning

confidence: 99%

“…Particularly, the calculations of fullerene have been performed by using the Ohno-Yukawa potential with varied screening [5], and another analytic e-e parametrization was used in the study [6] of fullerene ions by the extended HartreeFock method. The next two potentials proposed in [7,8] take into account the screening of e-e interaction arising from the polarization of carbon atoms [8] or due to the electronic polarization effect [7].…”

Section: Introductionmentioning

confidence: 99%

Electron Correlation Effects in Multicharged Ions of Icosahedral C₆₀Fullerene

Kuprievich

Kapitanchuk

Shramko

2005

Molecular Crystals and Liquid Crystals

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The SCF-CI calculations of the many-electron states of high-symmetry molecules are discussed with the application to icosahedral fullerene C 60 . A method is elaborated that successively takes full advantage of the relations between the integrals and CI matrix elements defined on molecular orbitals (MO) of the symmetry. The results of the SCF-CI calculations for C 60 ions with charges À4 to þ3 are reported. Four different parametrizations for the electron-electron (e-e) potential are used within the spatial p-electron model, two of them are proposed to account for the polarization of carbon atoms in C 60 . The manifestations of electron correlation in ion excitation spectra and correlation functions are discussed in the relation to the e-e potential shape. It is shown that all the e-e potentials can lead to a correct prediction of the energies of C ÀN 60 anions providing for the three e-e parametrizations, the correction of the carbon valence ionization potential by $ 2.5 eV.

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Symmetry breaking and electron correlation in C603− fullerene anions

Cited by 5 publications

References 16 publications

Discrete Fulleride Anions and Fullerenium Cations

Discrete Fulleride Anions and Fullerenium Cations

Multiconfigurational SCF approach for high-symmetry molecules and its applications to fullerene trianion

Electron Correlation Effects in Multicharged Ions of Icosahedral C₆₀Fullerene

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Symmetry breaking and electron correlation in C603− fullerene anions

Cited by 5 publications

References 16 publications

Discrete Fulleride Anions and Fullerenium Cations

Discrete Fulleride Anions and Fullerenium Cations

Multiconfigurational SCF approach for high-symmetry molecules and its applications to fullerene trianion

Electron Correlation Effects in Multicharged Ions of Icosahedral C60Fullerene

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Electron Correlation Effects in Multicharged Ions of Icosahedral C₆₀Fullerene