International Journal of Quantum Chemistry

Cover image for Vol. 112 Issue 18

Special Issue: In Honor of Professor Ilya Kaplan

15 September 2012

Volume 112, Issue 18

Pages i–iv, 2981–3130

Issue edited by: Douglas J. Klein, Eugene S. Kryachko, Jerzy Leszczynski, Octavio Novaro, Jacques Soullard

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      Cover Image, Volume 112, Issue 18 (pages i–ii)

      Version of Record online: 28 JUL 2012 | DOI: 10.1002/qua.24311

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      The concept of molecular potential is a key in the study of molecular interactions. On page 2986 Eugene Kryachko focuses on the class of so-called “spiked potentials,” obtained by a combination of the harmonic oscillator and a singular potential. Spiked potentials were believed to be impossible to treat within the framework of traditional perturbation theory, however, this work analytically challenges the established knowledge that perturbation theory is not applicable to this type of potential.

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      Inside Cover, Volume 112, Issue 18 (pages iii–iv)

      Version of Record online: 28 JUL 2012 | DOI: 10.1002/qua.24312

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      The cover picture illustrates H2@Be10 as an example of a species with hydrogen molecules encapsulated inside beryllium cluster cages. They are investigated as potential feasible alternatives to systems with strong bonding of hydrogen to metal solids and clusters, complicating its release when needed, from the viewpoint of hydrogen storage. The H2@Ben are predicted to involve weaker binding and offer simultaneous hydrogen and extra energy release. Peculiarities of hydrogen escape from the cage, as well as variations of the metal shell properties upon insertion of such a molecular core, via both changes in shape and core-shell charge-transfer, are also presented in the article on page 3068 by Fedor Naumkin and David Wales.

  2. Full Papers

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    3. Full Papers
    1. Electronic structure of a beryllium half-sandwich complex, Be(η5-C5H5) (pages 2981–2985)

      Olga Dolgounitcheva, V. G. Zakrzewski and J. V. Ortiz

      Version of Record online: 4 JUN 2012 | DOI: 10.1002/qua.24180

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      Ab initio electron propagator calculations on the electron affinities of Be(η5 − C5H5)+ and on the electron detachment energies of the corresponding anion at the optimized geometry of the ground state of Be(η5 − C5H5) provide a correlated, one-electron picture of transitions between the ground-state doublet and various excited states. The Dyson orbital that connects the ground-state radical with the ground state of the cation is shown here.

    2. Modeling molecular interactions by analytic potentials: Analytic perturbation treatment (pages 2986–2997)

      Eugene S. Kryachko

      Version of Record online: 7 MAY 2012 | DOI: 10.1002/qua.24136

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      The concept of molecular potential is a key in the study of molecular interactions. This article focuses on the class of so-called “spiked potentials,” obtained by a combination of the harmonic oscillator and a singular potential. Spiked potentials were believed to be impossible to treat perturbatively. This work analytically demonstrates the contrary: the perturbation theory is definitely applicable to the spiked potentials.

    3. On analytical properties of the diamagnetic permeability in the presence of the spatial dispersion (pages 2998–3001)

      L. P. Pitaevskii

      Version of Record online: 30 MAY 2012 | DOI: 10.1002/qua.24185

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      It is known that the assumptions that the magnetic permeability μ(ω) has no singularities and zeros at the upper half-plane of the complex variable ω and that Im μ(ω) > 0 at ω > 0 result in a contradiction in the case of a diamagnetic. It occurs, that the permeability can not reach the value μ = 1 at |ω| [RIGHTWARDS ARROW] ∞ as it must do. It is shown that this contradiction can be solved in the presence of the spatial dispersion. Then the condition on Imω can be violated at some values of ω without violation of the positiveness of the energy dissipation.

    4. Comparison of zinc and magnesium clusters in their reaction with organochlorides: Toward a molecular picture of grignard reagent formation (pages 3002–3007)

      Yu. V. Barsukov, V. V. Porsev and A. V. Tulub

      Version of Record online: 26 JUN 2012 | DOI: 10.1002/qua.24187

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      Vertical attack of zinc and magnesium clusters by RCl leads to formation of free radicals though the lowest barriers compared to other found reaction channels. High activation energy and high heat of reaction in the case of zinc clusters explain known low activity of zinc metal compared to magnesium metal in their interaction with RCl organohalides.

    5. Estimating stacking interaction energy using atom in molecules properties: Homodimers of benzene and pyridine (pages 3008–3017)

      Oleg A. Zhikol and Oleg V. Shishkin

      Version of Record online: 5 JUN 2012 | DOI: 10.1002/qua.24189

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      Quantum theory of atoms in molecules is used to estimate the interaction energy of pyridine and benzene stacked dimers, using energies computed at all intermolecular critical points of electron density. Polylinear fitting of seven independent variables yields a maximum absolute error of 2 kcal/mol and a RMS value of 0.6 kcal/mol, averaged over 300 structures.

    6. A generalized BEC picture of superconductors (pages 3018–3024)

      M. Grether, M. de Llano and V. V. Tolmachev

      Version of Record online: 9 JUN 2012 | DOI: 10.1002/qua.24193

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      Generalized Bose-Einstein condensate formalism includes the possibility of two-hole Cooper pairs for a precise contact with BCS theory. This article finds good agreement with the observed linear rise of Tc with charge-carrier density. This unification of BCS-BEC theories predicts that room-temperature superconductivity may be possible.

    7. Pseudo jahn-teller origin of bending distortions in renner-teller molecules and its spectroscopic implications (pages 3025–3032)

      Pablo Garcia-Fernandez and Isaac B. Bersuker

      Version of Record online: 5 JUN 2012 | DOI: 10.1002/qua.24204

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      This articles shows that the Renner-Teller effect cannot cause the bending instability of linear molecules. As a consequence, all distortions of linear configurations are due to the pseudo Jahn-Teller effect which is thus the only cause of symmetry-breaking in these systems.

    8. Exploring the surface reactivity of Ag nanoparticles with antimicrobial activity: A DFT study (pages 3033–3038)

      Rubén E. Estrada-Salas, Hector Barrón, Ariel A. Valladares and Miguel José-Yacamán

      Version of Record online: 5 JUL 2012 | DOI: 10.1002/qua.24207

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      Only silver nanoparticles in the range of 1–10 nm are known to interact with virus and microorganisms. Density functional theory calculations are used to identify the reactive sites on the surface of highly spherical silver nanoparticles with different geometries. For the cuboctahedral and decahedral geometries, the highest susceptibility to attack is on the edges shared by a {111} face and a {100} face; for the icosahedral geometry, this is on the vertices.

    9. Influence of intermolecular interactions on spectral-luminescent properties of a polyatomic molecule (pages 3039–3045)

      Platon Valerievich Komarov and Viktor Georgievich Plotnikov

      Version of Record online: 8 JUN 2012 | DOI: 10.1002/qua.24220

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      The influence of nonspecific interactions on the electronic structure of a many atomic molecule leads not only to the spectral shift but also alters the spectral-luminescent properties owing to the change of the electronic states order. The effect of specific interactions (H-bond) on the spectral-luminescent properties is shown to be comparable with the effect of the nonspecific interactions.

    10. The theoretical studies of interactions of the OH(H2O)n clusters evolution toward the hydroxide anion hydration (pages 3046–3051)

      Rafał Roszak, Robert W. Góra and Szczepan Roszak

      Version of Record online: 15 JUN 2012 | DOI: 10.1002/qua.24227

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      Developing an accurate and computationally feasible protocol for modeling the hydroxide anion in gas-phase and aqueous solution is a fundamental challenge for today's quantum chemists. This work also tests and proposes the smallest OH(H2O)n cluster necessary to achieve a correct theoretical description of the hydroxide anion hydration in water, within an hybrid ab initio/continuum solvent model framework.

    11. Net spin and polarization components of the spin density for the single determinant in the basis of paired orbitals (pages 3052–3058)

      Sergey Ph. Ruzankin, Igor Lyskov and Igor L. Zilberberg

      Version of Record online: 14 JUN 2012 | DOI: 10.1002/qua.24228

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      The spin density given by the unrestricted determinant is decomposed into the contribution of the “truly” unpaired electrons and the contribution of the spin polarization by means of the paired orbitals. For the test complex of FeO with nitrobenzene at the B3LYP level, the developed analysis reveals unexpected transfer of the spin-down electron from the closed shell of FeO to the nitro group while the unpaired d-electrons counter intuitively remain almost intact.

    12. Solvatofluorochromism and twisted intramolecular charge-transfer state of the nile red dye (pages 3059–3067)

      Alexandra Ya. Freidzon, Andrei A. Safonov, Alexander A. Bagaturyants and Michael V. Alfimov

      Version of Record online: 18 JUN 2012 | DOI: 10.1002/qua.24233

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      The fluorescence of the Nile Red dye is highly sensitive to the environment. Time-dependent DFT and second-order multireference perturbation theory show that the S1 state of Nile Red has two minima, one corresponding to planar locally excited and the other to twisted intramolecular charge-transfer states. The solvatofluorochromism of Nile Red is explained by the effect of nonspecific solvation in aprotic solvents or hydrogen bonding in protic solvents on both minima and on the barrier height.

    13. Beryllium cluster cages endohedrally doped by hydrogen: H2@Ben (8 ≤ n ≤ 14) (pages 3068–3075)

      Fedor Y. Naumkin and David J. Wales

      Version of Record online: 19 JUN 2012 | DOI: 10.1002/qua.24235

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      From the viewpoint of hydrogen storage, the strong bonding of hydrogen to metal solids and clusters complicates its release when needed. This article investigates potential alternatives in terms of systems with H2 molecules encapsulated inside Ben cluster cages, predicted to involve weaker binding. Variations of the metal-shell properties upon insertion of such a molecular core, via both changes in shape and core-shell charge-transfer, are also examined.

    14. Computational strategy for graphene: Insight from odd electrons correlation (pages 3076–3090)

      Elena F. Sheka

      Version of Record online: 9 JUL 2012 | DOI: 10.1002/qua.24263

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      Data in this paper suggests that the correlation of odd electrons in graphene is so significant that the species should be attributed to correlated ones. This finding profoundly complicates the theoretical modeling of these systems. This paper introduces a single-determinant approach based on unrestricted Hartree-Fock or Density-Functional theory that serves as valid alternative to computationally expensive multireference methods, like CI.

    15. Intermolecular interactions—From some general features to conformational autocatalysis (pages 3091–3097)

      Lucjan Piela

      Version of Record online: 20 JUL 2012 | DOI: 10.1002/qua.24264

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      Approaches used for the study of intermolecular interactions can be applied to intramolecular interactions. Electrostatics is useful in the search for the global minimum conformation even for quite complex biomolecules. The establishment of multiscale approaches and Monte Carlo techniques provides researchers with powerful tools to overcome the multiple-minima problem in protein folding of globular proteins.

    16. On the representation matrices for the symmetric group adapted to electron-pair and electron-group wave functions using graphical methods of spin algebras (pages 3098–3109)

      S. Wilson and I. Hubač

      Version of Record online: 20 JUL 2012 | DOI: 10.1002/qua.24262

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      Space and spin components of molecular electronic wave functions transform as mutually dual irreducible representations of the symmetric group. Graphical methods of spin algebra provide a direct approach for the determination of the representation matrices in a basis adapted electron-pair and electron-group wave functions.

    17. DFT modeling of band shifts and widths in the absorption spectrum of a 9-(diphenylamino)acridine/silica receptor center upon its interaction with gas-phase NH3, C2H5OH, and (CH3)2CO molecules (pages 3110–3118)

      Vladimir Chashchikhin, Elena Rykova, Andrei Scherbinin and Alexander Bagaturyants

      Version of Record online: 26 JUN 2012 | DOI: 10.1002/qua.24257

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      A computationally efficient procedure is proposed for the prediction of changes in the absorption spectra of dye/silica receptor centers on their interaction with gas-phase analytes. The multiscale approach, based on DFT(TDDFT)/MD, is illustrated here and applied to the calculation of the structure and absorption spectra of ammonia, ethanol, and acetone complexes with dye/amorphous silica receptor centers.

    18. Generalized oscillator strength of endohedral molecules (pages 3119–3130)

      M. Ya. Amusia, L. V. Chernysheva and E. Z. Liverts

      Version of Record online: 20 JUL 2012 | DOI: 10.1002/qua.24293

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      The total and differential in angle cross-sections of fast electrons inelastic scattering on endohedrals (atoms A caged inside fullerenes shell CN of N carbon atoms) provide unique information on the structure and action of the fullerenes shell. The action of CN is twofold—it forms static potential for outgoing atomic electrons and a resonator modifying the interaction between incoming and atomic A electrons due to polarization of the fullerenes shell under fast incoming electron action.

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