Titlebook: Quantum Systems in Chemistry and Physics; Volume 1: Basic Prob Alfonso Hernández-Laguna,Jean Maruani,Stephen Wils Book 2000 Springer Scienc

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Duality in Two-Ways Interferometers: the Symmetric Quanton-Detecton Systems. Quantum entanglement is also at the core of the duality principle relating fringe visibility and acquisition of which way information in a two-ways interferometer. We present here a quantum logic gate — the Symmetric Quanton-Detecton System, for which each qubit can play the role of quanton or wh

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Propagator Calculations for Large Molecules: Determination of Transition Eigenvalues with a Subspacegies is extended to larger molecules than hitherto, through investigation of a diagonal approximation to the interactions between satellite configurations. The sparse ‘a(chǎn)rrowhead’ structure thereby introduced to each Hermitian interaction matrix is then exploited by development of a ‘subspace bisecti

stress-response

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SCF, CI and DFT Charge Transfers and XPS Chemical Shifts in Fluorinated Compounds shift of its nucleus resonance or the XPS energy shifts of its core-level spectrum. We have made a systematic investigation of the correlations between theoretical XPS chemical shifts in simple fluorine compounds of elements of the first rows and SCF, CI and DFT transferred net charges (according t

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Shell-like Features and Charge Localization in Protonated Helium Clusters: a Density Functional Studng their overall electronic stability as . is increased..The calculations have been carried out using the Density Functional Theory (DFT) approach to treat the correlation and exchange parts of the Hartree-Fock interaction. Comparison with the results at the lower . values (.≤4) with the earlier, fu

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Bond Elongation and Charge Transfer in Diatomic Molecules Interacting with Metal Clusters: H2/Ni andcally. Calculations are performed on H./Ni and O./Pt and systems using both SCF-MO and DFT methods. Results show that the most stable (minimal-energy) molecule-cluster structures are those undergoing the largest charge transfer from the cluster to the molecule and largest bond elongation of the mole

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DFT Modeling of Stark-Tuning Effect: CO on Polarized Pd(100) as a Probe for Double-Layer Electrostatccounting for the production of grafted films in electropolymerization reactions. With the ultimate purpose of evaluating these lifetimes, we propose a one-dimensional model taking into account the interface bond, the anion/metallic surface image charge potential, and the anion/polarized-surface ele