9th Congress on Electronic Structure: Principles and by Manuel F. Ruiz-Lopez, Francisco J. Olivares del Valle

By Manuel F. Ruiz-Lopez, Francisco J. Olivares del Valle

This quantity collects examine findings provided on the ninth version of the digital constitution: rules and functions (ESPA-2014) overseas convention, held in Badajoz, Spain, on July 2–4, 2014. The contributions disguise study paintings on concept, tools and foundations, fabrics technology, constitution and chemical reactivity in addition to environmental results and modelling. initially released within the magazine Theoretical Chemistry bills, those remarkable papers are actually to be had in a hardcover print structure, in addition to a distinct digital version. This quantity offers worthy content material for all researchers in theoretical chemistry, and may in particular profit these study teams and libraries with constrained entry to the journal.

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Then, for D > 2 bohr, Λ0 reaches its maximum contribution because of the strong entanglement of the electrons within the intra-dimer region. At the same time, Λ1 drops abruptly to zero because both spin fluctuation and electron mobility are very small between different dimers. Finally, in the case of the homothetic dimerization (Figure SM3), the SP-TPS, Λ0 diverges while Λ1 tends to 0. This means that the systems present a large spin fluctuation and that it is not directly related to the metallic character.

1007/s00214-015-1625-7 REGULAR ARTICLE Spin delocalization in hydrogen chains described with the spin-partitioned total position-spread tensor Muammar El Khatib · Oriana Brea · Edoardo Fertitta · Gian Luigi Bendazzoli · Stefano Evangelisti · Thierry Leininger · Beate Paulus Received: 18 November 2014 / Accepted: 23 January 2015 / Published online: 13 February 2015 © Springer-Verlag Berlin Heidelberg 2015 Abstract The formalism of the spin-partitioned total position spread (SP-TPS) tensor is applied to model systems treated at ab initio level.

10. 11. 12. 13. Eucken A (1912) Sitzber Preuss Akad Wiss 141 Mecke R (1925) Z Physik 31:709 Heisenberg W (1927) Z Physik 41:239 Hund F (1927) Z Physik 42:93 Bonhoeffer K, Harteck P (1929) Naturwissenschaften 17:182 Farkas A (1935) Orthohydrogen, parahydrogen and heavy hydrogen. Cambridge University Press, London Buntkowsky G, Limbach HH (2006) Dihydrogen and symmetry: the role of symmetry on the chemistry of dihydrogen transfer in the light of NMR spectroscopy. In: Hynes JT, Klinman J, Limbach HH, Schowen RL (eds) Hydrogen-transfer reactions, vol 2.

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