Buscar
Mostrando ítems 1-9 de 9
Artículo
Multi-scale multireference configuration interaction calculations for large systems using localized orbitals: Partition in zones
(American Institute of Physics Publising LLC, 2012)
A new multireference configuration interaction method using localised orbitals is proposed, in which a molecular system is divided into regions of unequal importance. The advantage of dealing with local orbitals, i.e., ...
Artículo
The role of the magnetic orbitals in the calculation of the magnetic coupling constants from multireference perturbation theory methods
(American Institute of Physics Publising LLC, 2012)
The use of multireference perturbation theory (MRPT) for the calculation of the magnetic coupling in binuclear complexes has shown to give poor results if applied on a minimal active space complete active space self-consistent ...
Artículo
Microscopic origins of the ferromagnetic exchange coupling in oxoverdazyl-based Cu(II) complex
(American Institute of Physics Publising LLC, 2010)
The exchange channels governing the experimentally reported coupling constant Jexpt=6 cm−1 value in the verdazyl-ligand based Cu II complex Cu hfac 2 imvdz are inspected using wave function-based difference dedicated ...
Artículo
Metal-Metal Interactions in Trinuclear Copper(II) Complexes [Cu3(RCOO)4(H2TEA)2] and Binuclear [Cu2(RCOO)2(H2TEA)2]. Syntheses and Combined Structural, Magnetic, High-Field Electron Paramagnetic Resonance, and Theoretical Studies
(American Chemical Society, 2015)
The trinuclear [Cu3(RCOO)4(H2TEA)2] copper(II) complexes, where RCOO- = 2-furoate (1), 2-methoxybenzoate (2), and 3-methoxybenzoate (3, 4), as well as dimeric species [Cu2(H2TEA)2(RCOO)2]·2H2O, have been prepared by adding ...
Artículo
Analysis of the Magnetic Exchange Interactions in Yttrium(III) Complexes Containing Nitronyl Nitroxide Radicals
(American Chemical Society, 2017)
We report a combined theoretical and experimental investigation of the exchange interactions governing the magnetic behavior of a series of nitronyl nitroxide (NIT)-based Y(III) complexes, i.e., Y(hfac)3(NIT-R)2 with R = ...
Artículo
Light-induced spin transitions in copper-nitroxide-based switchable molecular magnets: insights from periodic DFT+U calculations
(Wiley, 2018)
The electronic structure and magnetic interactions of three representative members of the breathing crystal Cu(hfac)2LR family, mainly Cu(hfac)2LPr (1), Cu(hfac)2LBu·0.5C8H18 (2) and Cu(hfac)2LBu·0.5C8H10 (3), have been ...
Artículo
Evaluation of magnetic terms in Cu4O4 cubane-like systems from selected configuration interaction calculations: A case study of polynuclear transition-metal systems
(AIP Publishing, 2011-11)
We present the evaluation of magnetic terms in a Cu4O4 cubane-like system from truncated CI calculations, as a case study of polynuclear transition-metal complexes. We employ a new excitation selected configuration ...
Artículo
Physical analysis of the through-ligand long-distance magnetic coupling: Spin-polarization versus Anderson mechanism
(Royal Society of Chemistry, 2011)
The physical factors governing the magnetic coupling between two magnetic sites are analyzed and quantified as functions of the length of the bridging conjugated ligand. Using wave-function-theory based ab initio calculations, ...
Artículo
Electronic Structure and Magnetic Interactions in the Radical Salt [BEDT-TTF]2[CuCl4]
(American Chemical Society, 2018)
The magnetic behavior and electric properties of the hybrid radical salt [BEDT-TTF]2[CuCl4] have been revisited through extended experimental analyses and DDCI and periodic DFT plane waves calculations. Single crystal X-ray ...