Ab-initio molecular dynamics based on non-local density functional procedure with Gaussian basis; study of structural and temperature behaviour of metallic clusters

An ab-initio molecular dynamics procedure without precalculation of the Born-Oppenheimer energy surface based on an iterative non-local density functional method employing Gaussian atomic basis has been developed. Analytical gradients are calculated and used for the propagation of nuclei. Sufficiently long trajectories can be calculated at an acceptable computational cost, allowing for analysis of dynamical behaviour of small metallic clusters. This is illustrated on an example of the Li₈ cluster. Temperature behaviour of different type of isomers has been investigated. Calculated power spectra allow to identify the presence of more than one isomeric forms along the given trajectories.     

The Unexpected Formation of a 2,2′-Di( N -ethyl-acetamino)substituted Diphenyl Disulfane on Oxidation of 3-Ethyl-2-methylbenzothiazolium Tetrafluoroborate

Attempts at the oxidation of 3-ethyl-2-methylbenzothiazolium salt 2 with a variety of oxidizing reagents did not lead to the desired isochiral S -oxide 3 or achiral S , S -dioxide 4 , in some cases, however, unexpectedly to the ring-opened dimeric 2,2'-di( N -ethyl-acetamino)substituted diphenyl disulfane 5 , the molecular structure of which was confirmed by x-ray analysis. The synthesis of 2-methylbenzothiazole- S , S -dioxide 14 , reported by Zincke et al. in 1915, turned out to be not reproducible. \centerline{\epsfbox{:art:fig-01.jpg}}     

Pronounced in-plane anisotropy of phonon anomalies in YBa(2)Cu(3)O(6.6)

The dispersion of the Cu-O bond-stretching and bond-bending vibrations in YBa(2)Cu(3)O(6.6) has been studied by high resolution inelastic neutron scattering. While the behavior of the bond-bending vibrations can be well accounted for by a simple potential model, the bond-stretching vibrations show a highly anomalous behavior. The displacement pattern of the most anomalous phonons is in principle consistent with dynamic charge stripe formation. However, charge stripes would have to extend along the a axis and not the b axis as inferred from the magnetic fluctuations by Mook et al. [Nature (London) 404, 729 (2000)].