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Hermann Stoll Gerhard Wagenblast Heinzwerner Preuβ 《Theoretical chemistry accounts》1980,57(2):169-178
Two procedures are discussed for the direct variational optimization of localized molecular orbitals which are expanded in local subsets of the molecular basis set. It is shown that a Newton-Raphson approach is more efficient than an iterative diagonalization scheme. The effect of the basis-set truncation on the quality ofab-initio SCF results is investigated for Be, Li2, HF, H2O, NH3, CH4 and C2H6. 相似文献
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Catarina IV Ramos Flávio Figueira Marcelo D Polêto Francisco ML Amado Hugo Verli João PC Tomé M Graça PMS Neves 《Journal of mass spectrometry : JMS》2016,51(5):342-349
Electrospray mass spectrometry/mass spectrometry was used to investigate the gas‐phase properties of protonated expanded porphyrins, in order to correlate those with their structure and conformation. We have selected five expanded meso‐pentafluorophenyl porphyrins, respectively, a pair of oxidized/reduced fused pentaphyrins (22 and 24 π electrons), a pair of oxidized/reduced regular hexaphyrins (26 and 28 π electrons) and a regular doubly N‐fused hexaphyrin (28 π electrons). The gas‐phase behavior of the protonated species of oxidized and reduced expanded porphyrins is different. The oxidized species (aromatic Hückel systems) fragment more extensively, mainly by the loss of two HF molecules. The reduced species (Möbius aromatic or Möbius‐like aromatic systems) fragment less than their oxidized counterparts because of their increased flexibility. The protonated regular doubly fused hexaphyrin (non‐aromatic Hückel system) shows the least fragmentation even at higher collision energies. In general, cyclization through losses of HF molecules decreases from the aromatic Hückel systems to Möbius aromatic or Möbius‐like aromatic systems to non‐aromatic Hückel systems and is related to an increase in conformational distortion. Copyright © 2016 John Wiley & Sons, Ltd. 相似文献
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The flux noise in Josephson junction arrays is studied in the critical regime above the Berezinskii-Kosterlitz-Thouless transition. In proximity-coupled arrays a local Ohmic damping for the phases is relevant, giving rise to anomalous vortex diffusion and a dynamic scaling of the flux noise in the critical region. The flux noise exhibits a crossover from white to 1/f noise at a frequency ωξ∝ξ?z with a dynamic exponent z=2. 相似文献
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