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 learn findings awarded on the ninth variation of the digital constitution: ideas and purposes (ESPA-2014) foreign convention, held in Badajoz, Spain, on July 2–4, 2014. The contributions hide study paintings on concept, equipment and foundations, fabrics technological know-how, constitution and chemical reactivity in addition to environmental results and modelling. initially released within the magazine Theoretical Chemistry money owed, those notable papers at the moment are to be had in a hardcover print structure, in addition to a different digital version. This quantity presents necessary content material for all researchers in theoretical chemistry, and may specially gain these study teams and libraries with restricted entry to the journal.

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Andersson K, Malmqvist P-Å, Roos BO, Sadlej AJ, Wolinski K (1990) J Phys Chem 94:5483 47. Andersson K, Malmqvist P-Å, Roos BO (1992) J Chem Phys 96:1218 48. Moreira I de PR, Illas F (2006) Phys Chem Chem Phys 8:1645 49. Datta SN, Pal AK, Hansda S, Illas F (2013) J Phys Chem A 117:1773 50. Bofill JM, Quapp W (2011) J Chem Phys 134:074101 51. Suaud N, Ruamps R, Guihéry N, Malrieu JP (2012) J Chem Theory Comput 8:4127 52. 1007/s00214-015-1644-4 REGULAR ARTICLE Separating nuclear spin isomers using a pump–dump laser scheme Rana Obaid1,2 · Daniel Kinzel1 · Markus Oppel1 · Leticia González1 Received: 30 January 2015 / Accepted: 2 March 2015 / Published online: 29 March 2015 © Springer-Verlag Berlin Heidelberg 2015 Abstract The concept of nuclear spin isomers was already introduced in the early days of quantum mechanics.

Curr Org Chem 15:3609–3618 17. Bendazzoli GL, Evangelisti S, Monari A, Paulus B, Vetere V (2008) Full configuration-interaction study of the metal-insulator transition in model systems. J Phys Conf Ser 117:012005 18. Vetere V, Monari A, Bendazzoli GL, Evangelisti S, Paulus B (2008) Full configuration interaction study of the metal-insulator transition in model systems: LiN linear chains (N = 2, 4, 6, 8). J Chem Phys 128:024701 19. Bendazzoli GL, Evangelisti S, Monari A, Resta R (2010) Kohns localization in the insulating state: one-dimensional lattices, crystalline versus disordered.

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.

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