ChemInform Abstract: AunHgm Clusters: Mercury Aurides,Gold Amalgams,or van der Waals Aggregates?

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Systematic Gaussian basis-set limit using completeness-optimized primitive sets. A case for magnetic properties

We discuss the connection between the completeness of a basis set, measured by the completeness profiles introduced by Chong (Can J Chem 1995, 73, 79) at a certain exponent interval, and the possibility of reproducing molecular properties that arise either in the region close to the atomic nuclei or in the valence region. We present a scheme for generating completeness-optimized Gaussian basis sets, in which a preselected range of exponents is covered to an arbitrary accuracy. This is done by requiring Gaussian functions, the exponents of which are selected without reference to the atomic structure, to span the range with completeness profile as close to unity as wanted with as few functions as possible. The initial exponent range can be chosen suitable for calculations of molecular energetics or other valence-like properties. By extending the exponent range, properties requiring augmentation of the basis at a given angular momentum value and/or in a given distance range from the nucleus may be straightforwardly and systematically treated. In this scheme a universal, element-independent exponent set is generated in an automated way. The relation of basis-set completeness and performance in the calculation of magnetizability, nuclear magnetic shielding, and spin-spin coupling is tested with the completeness-optimized primitive sets and literature basis sets.     

Interactive evolutionary multi-objective optimization for quasi-concave preference functions

We present a new hybrid approach to interactive evolutionary multi-objective optimization that uses a partial preference order to act as the fitness function in a customized genetic algorithm. We periodically send solutions to the decision maker (DM) for her evaluation and use the resulting preference information to form preference cones consisting of inferior solutions. The cones allow us to implicitly rank solutions that the DM has not considered. This technique avoids assuming an exact form for the preference function, but does assume that the preference function is quasi-concave. This paper describes the genetic algorithm and demonstrates its performance on the multi-objective knapsack problem.     

Robust portfolio modeling with incomplete cost information and project interdependencies

Robust portfolio modeling (RPM) [Liesiö, J., Mild, P., Salo, A., 2007. Preference programming for robust portfolio modeling and project selection. European Journal of Operational Research 181, 1488–1505] supports project portfolio selection in the presence of multiple evaluation criteria and incomplete information. In this paper, we extend RPM to account for project interdependencies, incomplete cost information and variable budget levels. These extensions lead to a multi-objective zero-one linear programming problem with interval-valued objective function coefficients for which all non-dominated solutions are determined by a tailored algorithm. The extended RPM framework permits more comprehensive modeling of portfolio problems and provides support for advanced benefit–cost analyses. It retains the key features of RPM by providing robust project and portfolio recommendations and by identifying projects on which further attention should be focused. The extended framework is illustrated with an example on product release planning.     

Mappings of Finite Distortion:¶Discreteness and Openness

We establish a sharp integrability condition on the partial derivatives of a mapping with L ^p -integrable distortion for some p>n? 1 to guarantee discreteness and openness. We also show that a mapping with exponentially integrable distortion and integrable Jacobian determinant is either constant or both discrete and open. We give an example demonstrating the preciseness of our criterion.     

X-ray diffraction study of TiO2 thin films on mica

Thin layers of polycrystalline TiO₂ were deposited on flaky muscovite and phlogopite particles. Deposition was performed in water slurry using aqueous TiCl₄ as titanium source. The effect of heat treatments on the structure of TiO₂ thin films was investigated at different layer thicknesses. On muscovite mica the films crystallized as anatase TiO₂. On phlogopite mica the increasing layer thickness favored partial rutile formation at higher calcination temperatures, although the films could not be converted to pure rutile. The preferred orientation of the TiO₂ films was evident. The most intense reflections were measured from (004) and (105) planes. The crystallite size of TiO₂ was strongly dependent on calcination temperature and TiO₂ layer thickness. It varied between 15 and 47 nm for films deposited on phlogopite, and 15 and 57 nm for films deposited on muscovite.     

Synthetic studies in the alkaloid field-IX: Stereospecific total synthesis of (±)-19,20-dihydro-20-desformyl-20-methoxycarbonyl-vallesiachotamine and its 20-desethyl analogue

The stereospecific total synthesis of (±) - 19,20 - dihydro - 20 - desformyl - 20 - methoxycarbonyl-vallesiachotamine and its 20-desethyl analogue has been carried out by sodium dithionite reduction of appropriate 1-[2-(3-indolyl)ethyl]-3-methoxycarbonyl pyridinium salts to the corresponding 1,4-dihydropyridine derivatives, followed by acid-induced cyclization.     

Ab initio study of bonding trends for f0 actinide oxyfluoride species

 Fully relativistic, four-component Dirac–Fock calculations and quasirelativistic pseudopotential calculations at different ab initio levels are used to study the bonding trends among the naked, triatomic [OAnO] ^q+ groups or the oxyfluorides [AnO _n F _m ] ^q with f ⁰ configurations. The triatomic f ⁰ series is suggested to range from the bent ThO₂ via the linear OPaO⁺ to at least NpO₂ ³⁺, a possible new gas-phase species. The neutral oxyfluoride molecules include the experimentally unknown NpO₂F₃ and PuO₂F₄. The latter is a candidate for the so far unknown oxidation state Pu(VIII), which is found to lie considerably above Pu(VI), but to be locally stable. Their all-oxygen isoelectronic analogues are NpO₅ ³⁻, known in the solid state, and the unknown PuO₆ ⁴⁻. Further possible candidates for Pu(VIII) are PuO₄(D _4h ) and the cube-shaped PuF₈(O _h ). Isoelectronic UF₈ ²⁻ is calculated to be D _4d , in agreement with experiment. Received: 18 May 2001 / Accepted: 21 June 2001 / Published online: 11 October 2001