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Your search keyword '"Massaccesi, Gustavo E."' showing total 52 results
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52 results on '"Massaccesi, Gustavo E."'

51. Drawing information from the ground state G-particle-hole matrix to study electronic excited states

Author

Alcoba, Diego Ricardo, Oña, Ofelia B., Valdemoro, Carmela, Tel, Luis María, Massaccesi, Gustavo E., Alcoba, Diego Ricardo, Oña, Ofelia B., Valdemoro, Carmela, Tel, Luis María, and Massaccesi, Gustavo E.

Abstract

Very recently, we have shown the suitability to combine the G-particle-hole Hypervirial (GHV) equation method (Alcoba et al. in Int J Quantum Chem 109:3178, 2009) with the Hermitian Operator (HO) method (Bouten et al. in Nucl Phys A 202:127, 1973) for computing various energy differences of an electronic system spectrum (Valdemoro et al. in J Math Chem 50:492, 2012). The purpose of this paper is to extend our preliminary studies by applying the combined GHV-HO method to obtain the set of ground and low-lying excited states potential energy curves of several selected electronic systems. The calculations confirm the reliability of the method. © 2012 Springer Science+Business Media, LLC.

Published
2012

52. Molecular magnetism in closo -azadodecaborane supericosahedrons.

Author

Alcoba, Diego R., Oña, Ofelia B., Massaccesi, Gustavo E., Torre, Alicia, Lain, Luis, Notario, Rafael, and Oliva, Josep M.

Subjects
SINGLE molecule magnets, AZA compounds, ICOSAHEDRA, HYDROGEN atom, HEISENBERG model, SPIN orientation
Abstract

The connection of 12s= ½closo-azadodecaborane radical units (NB11H11•), where a hydrogen atom is removed from the nitrogen atom, produces a supericosahedron [(NB11H6•)12](S),Sbeing the total spin of the system. This work describes the study of the low-lying energy spin-projected states of this supericosahedron with two different geometrical arrangements, each nitrogen atom pointing (1) inwards or (2) outwards with respect to radial axes. These spin-projected states are mapped into a Heisenberg spin Hamiltonian, thus allowing the determination of coupling constants between magnetic sites. The eigenvalues of this model Hamiltonian then predict the ground spin state and the corresponding combinations of spin orientations of the magnetic centres. We show that the energy minimum in the [(Nin/outB11H6•)12](S)systems corresponds to a high-spinS= 6 state. [ABSTRACT FROM AUTHOR]

Published
2016
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