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Laurent De Windt Detlef W. M. Hofman Lorenzo Pisani Enrico Clementi 《International journal of quantum chemistry》1995,53(2):131-147
The Coulomb–Hole–Hartree–Fock method introduced by E. Clementi in the early 1960s and reparametrized more recently by S. Chakraworty and E. Clementi to compute the correlated electronic energy in atomic systems, is here extended to compute molecules. The new parametrization is obtained empirically by fitting first and second atomic ionization potentials from He to Ca and a few diatomic molecules. The present formulation makes use of either one or more determinants in order to ensure proper dissociation products, following the early proposal of G.C. Lie and E. Clementi in the context of density functional computations for molecular systems. The new formulation is tested against the dissociation energies of a large number of molecules and it is found satisfactory. © 1995 John Wiley & Sons, Inc. 相似文献
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Joseph Schwarz Detlef Schrder Helmut Schwarz Christoph Heinemann Jan Hruk 《Helvetica chimica acta》1996,79(4):1110-1120
State-of-the-art ab initio studies demonstrate that the reaction Pd+ + CH3I → PdCH2I+ + H. is endothermic by ca. 20 kcal/mol, which translates into a bond dissociation energy (BDE) of ca. 83 kcal/mol for the Pd+? CH2I bond. This figure is in agreement with an experimental bracket of 68 kcal/mol < BDE(Pd+? CH2I) < 92 kcal/mol. Based on these findings, the previously studied Pd+/CH3I system was re-investigated, and double-resonance experiments demonstrate that the formation of PdCH2I+ occurs stepwise via PdCH as a reactive intermediate. Further, ion/molecule reactions of PdCH2I+ with unsaturated hydrocarbons are studied, which reveal the formation of carbon–carbon bonds in the gas phase. 相似文献
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Interfaces moving in a disordered medium exhibit stochastic velocity fluctuations obeying universal scaling relations related to the presence or absence of conservation laws. For fluid invasion of porous media, we show that the fluctuations of the velocity are governed by a geometry-dependent length scale arising from fluid conservation. This result is compared to the statistics resulting from a nonequilibrium (depinning) transition between a moving interface and a stationary, pinned one. 相似文献
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Dr. Bodo Hattendorf Bianca Gusmini Dr. Ladina Dorta Prof. Dr. Robert S. Houk Prof. Dr. Detlef Günther 《Chemphyschem》2016,17(17):2640-2644
Doubly charged diatomic ions MAr2+ where M=Mg, Ca, Sr or Ba have been observed by mass spectrometry with an inductively coupled plasma ion source. Abundance ratios are quite high, 0.1 % for MgAr2+, 0.4 % for CaAr2+, 0.2 % for SrAr2+ and 0.1 % for BaAr2+ relative to the corresponding doubly charged atomic ions M2+. It is assumed that these molecular ions are formed through reactions of the doubly charged metal ions with neutral argon atoms within the ion source. Bond dissociation energies (D0) were calculated and agree well with previously published values. The abundance ratios MAr+/M+ and MAr2+/M2+ generally follow the predicted bond dissociation energies with the exception of MgAr2+. Mg2+ should form the strongest bond with Ar [D0 (MgAr2+)=124 to 130 kJ mol?1] but its relative abundance is similar to that of the weakest bound BaAr2+ (D0=34 to 42 kJ mol?1). The relative abundances of the various MAr2+ ions are higher than those expected from an argon plasma at T=6000 K, indicating that collisions during ion extraction reduce the abundance of the MAr2+ ions relative to the composition in the source. The corresponding singly charged MAr+ ions are also observed but occur at about three orders of magnitude lower intensity than MAr2+. 相似文献
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We investigate the excitation of surface plasmon polaritons on silver tubes with finite-difference time-domain simulations. These surface plasmon polaritons exhibit azimuthal whispering gallery modes with quality factors in the hundreds. We show that the high quality factors arise from the coupling of the surface plasmon modes to photonic modes inside the tube. We examine the influence of a gain material on the quality factors and find that for material data of rhodamine 6G, the quality factors are enhanced significantly up to values of 3000. 相似文献
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We observe experimentally higher-order solitons in waveguide arrays with defocusing saturable nonlinearity. Such solitons can comprise several in-phase bright spots and are stable above a critical power threshold. We elucidate the impact of the nonlinearity saturation on the domains of existence and stability of the observed complex soliton states. 相似文献
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