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A study of the relationships between unpaired electron density, spin-density and cumulant matrices

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  • معلومة اضافية
    • بيانات النشر:
      Springer
    • Collection:
      CONICET Digital (Consejo Nacional de Investigaciones Científicas y Técnicas)
    • نبذة مختصرة :
      This work describes the derivation of simple relationships between the density matrix of effectively unpaired electrons and the spin-density matrix in N-electron systems. The link between both devices turns out to be the one-electron matrix arising from the diagonal contraction of the cumulant matrix corresponding to the second-order reduced density matrix. We study some features of this contracted matrix, showing its usefulness to describe the electronic correlation. Numerical determinations performed in selected systems with different spin symmetries confirm the theoretical predictions. © 2010 Springer-Verlag. ; Fil: Lain, Luis. Universidad del Pais Vasco - Euskal Herriko Unibertsitatea, Campus Bizkaia; ; Fil: Torres, Alicia Ines. Universidad del Pais Vasco - Euskal Herriko Unibertsitatea, Campus Bizkaia; ; Fil: Alcoba, Diego Ricardo. Universidad de Buenos Aires; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Física de Buenos Aires. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Física de Buenos Aires; Argentina ; Fil: Bochicchio, Roberto Carlos. Universidad de Buenos Aires; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Física de Buenos Aires. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Física de Buenos Aires; Argentina
    • File Description:
      application/pdf
    • ISSN:
      1432-881X
    • Relation:
      info:eu-repo/semantics/altIdentifier/url/http://www.springerlink.com/content/l4g8053287n54516/; http://hdl.handle.net/11336/56967; Lain, Luis; Torres, Alicia Ines; Alcoba, Diego Ricardo; Bochicchio, Roberto Carlos; A study of the relationships between unpaired electron density, spin-density and cumulant matrices; Springer; Theoretical Chemistry Accounts; 128; 4; 2-2011; 405-410; CONICET Digital; CONICET
    • الدخول الالكتروني :
      http://hdl.handle.net/11336/56967
    • Rights:
      info:eu-repo/semantics/openAccess ; https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
    • الرقم المعرف:
      edsbas.E1882B2A