Magnetic coupling in biradicals, binuclear complexes and wide-gap insulators: a survey of ab initio wave function and density functional theory approaches

2000 ◽  
Vol 104 (3-4) ◽  
pp. 265-272 ◽  
Author(s):  
Francesc Illas ◽  
Ibério P. R. Moreira ◽  
Coen de Graaf ◽  
Vincenzo Barone
Keyword(s):  
Density Functional Theory ◽  
Wave Function ◽  
Ab Initio ◽  
Density Functional ◽  
Magnetic Coupling ◽  
Binuclear Complexes ◽  
Functional Theory ◽  
Wide Gap

MAGNETIC EXCHANGE IN POLYNUCLEAR TRANSITION METAL SYSTEM: AB INITIO CASPT2 AND DENSITY FUNCTIONAL THEORY STUDY ON TRIANGULAR COPPER(II) COMPLEXES

2006 ◽  
Vol 05 (spec01) ◽  
pp. 501-514 ◽  
Author(s):  
HAIYAN WEI ◽  
ZHIDA CHEN
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Density Functional ◽  
Magnetic Coupling ◽  
Exchange Interactions ◽  
Coupling Constants ◽  
Magnetic Exchange ◽  
Functional Theory ◽  
Symmetry Approach ◽  
Spin Electronic

The magnetic exchange interactions for five representative triangular Copper(II) complexes: antiferromagnetic Cu 3( TiPB )6 (1), [ Cu 3(μ3- OH )( aaat )3( H 2 O )3]2+ (2), [ PPN ]2 [ Cu 3(μ3- O )(μ- pz )3 Cl 3] (3), [ PPN ][ Cu 3(μ3- OH )(μ- pz )3 Cl 3] (4) and ferromagnetic [ Cu 3(2- CH 3 C 6 H 4 CO 2)4{( C 2 H 5)2 NC 2 H 4 O }2 H 2 O ] (5) are investigated by using density functional theory combined with broken-symmetry approach (DFT-BS) and ab initio CASPT2 method. Our calculated results show that DFT-BS has remarkable dependence on the particular chosen XC functionals and is system-dependent, while the calculations at CASPT2 level of theory are able to give the accurate magnetic coupling constants. Qualitatively, the two theoretical methods reproduce consistently the linear correlation between the magnetic coupling constants and the departure of the (μ3- O ) oxygen atom from the { Cu3 } plane in the complexes (3) and (4). Spin population analyses reveal that the DFT-BS method overestimates the spin electronic delocalization from the Cu(II) center to the bridging ligands.

Effects of micro-hydration in proton transfer from H2S·NO+ complex to water: Ab initio and molecular dynamics study

2011 ◽  
Vol 76 (5) ◽  
pp. 585-603 ◽  
Author(s):  
Ivan Černušák ◽  
Jozef Federič ◽  
Pavel Jungwirth ◽  
Milan Uhlár
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Wave Function ◽  
Proton Transfer ◽  
Ab Initio ◽  
Density Functional ◽  
Binding Energies ◽  
Coupled Clusters ◽  
Functional Theory ◽  
Second Order Perturbation Theory

We have studied several microhydrated (H2O)n·NO+·H2S structures (n = 1–3) and their fragments using wave-function based approach (coupled-clusters including single, double and non-iterative triple substitutions – CCSD(T) and second-order perturbation theory – MP2) and also employing density functional theory (with BLYP and ωB97XD functional). MP2 energetics is very close to CCSD(T) one. Both functionals provide reasonable binding energies compared to MP2, the ωB97XD being superior to BLYP. The exploratory ab initio molecular dynamics performed on four- and five-body clusters revealed that the hydrogen bonds network and cooperativity in these systems play a crucial role in the proton transfer from H2S·NO+ to H2O and its conversion to thionitrous acid.

scholarly journals Density Functional Theory and Complete Basis Set Ab Initio Computational Study of Five-, Six-, Seven- and Eight-hydrogen Coordinated Carbon Cations

1999 ◽  
Vol 23 (8) ◽  
pp. 502-503
Author(s):  
Branko S. Jursic
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Density Functional ◽  
Computational Study ◽  
Basis Set ◽  
Functional Theory ◽  
Complete Basis ◽  
Complete Basis Set ◽  
High Level

High level ab initio and density functional theory studies are performed on highly protonated methane species.

scholarly journals Ab initio molecular dynamics of hydrogen on tungsten surfaces

2021 ◽  
Author(s):  
Alberto Rodríguez-Fernández ◽  
Laurent Bonnet ◽  
Pascal Larrégaray ◽  
Ricardo Díez Muiño
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Ab Initio ◽  
Density Functional ◽  
Ab Initio Molecular Dynamics ◽  
Dissociation Process ◽  
Functional Theory ◽  
Classical Molecular Dynamics ◽  
Hydrogen Molecules

The dissociation process of hydrogen molecules on W(110) was studied using density functional theory and classical molecular dynamics.

Sign in / Sign up

Export Citation Format

Share Document