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Determination of local spins by means of a spin-free treatment

By Diego Ricardo Alcoba, Alicia Torre, Luis Blainq and Roberto Carlos Bochicchio

Abstract

This work describes a Mulliken-type partitioning of the expectation value of the spin-squared operator corresponding to an N-electron system. Our algorithms, which are based on a spin-free formulation, predict appropriate spins for the molecular fragments (at equilibrium geometries and at dissociation limits) and can be applied to any spin symmetry. Numerical determinations performed in selected closed- and open-shell systems at correlated level are reported. A comparison between these results and their counterpart ones arising from other alternative approaches is analyzed in detail. © 2011 American Chemical Society.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; ArgentinaFil: Torre, Alicia. Universidad del Pais Vasco - Euskal Herriko Unibertsitatea, Campus Bizkaia; EspañaFil: Blainq, Luis. Universidad del Pais Vasco - Euskal Herriko Unibertsitatea, Campus Bizkaia; EspañaFil: 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; Argentin

Topics: local spin, reduced density matrix, cumulant, spin density, Astronomía, Ciencias Físicas, CIENCIAS NATURALES Y EXACTAS
Publisher: American Chemical Society
Year: 2011
DOI identifier: 10.1021/ct200594f
OAI identifier: oai:ri.conicet.gov.ar:11336/56583
Provided by: CONICET Digital
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