VIGNESH, KR LANGLEY, SK SWAIN, A MOUBARAKI, B DAMJANOVIC, M WERNSDORFER, W RAJARAMAN, G MURRAY, KS

The synthesis, magnetic properties, and theoretical studies of three heterometallic {Cr(III)Ln(6) (III)} (Ln=Tb, Ho, Er) complexes, each containing a metal topology consisting of two Ln(3) triangles connected via a Cr-III linker, are reported. The {CrTb6} and {CrEr6} analogues display slow relaxation of magnetization in a 3000Oe static magnetic fie...

VIGNESH, KR LANGLEY, SK MOUBARAKI, B MURRAY, KS RAJARAMAN, G

A new family of heterometallic pentanuclear complexes of formulas [Mn(IV)Mn(2)(III)Ln(2)(III)O(2)(benz)(4)(mdea)(3)(NO3)(2)(MeOH)] (Ln = Dy (1-Dy), Tb (2-Tb), Gd (3-Gd), Eu (4-Eu), Sm (5-Sm), Nd (6-Nd), Pr (7-Pr); benz(H) = benzoic acid; mdeaH(2)= N-methyldiethanolamine) and [Mn(IV)Mn(2)(III)Ln(2)(III)O(2)(o-tol)(4)(mdea)(3)(NO3)(2)(MeOH)] (Ln = Gd...

FRASER, HWL SMYTHE, L DEY, S NICHOL, GS PILIGKOS, S RAJARAMAN, G BRECHIN, EK

A large family of chromium(iii) dimers has been synthesised and magneto-structurally characterised using a combination of carboxylate and diethanolamine type ligands. The compounds have the general formula [Cr-2(R-1-deaH)(2)(O2CR2)Cl-2]Cl where R-1 = Me and R-2 = H (1), Me (2), CMe3 (3), Ph (4), 3,5-(Cl)(2)Ph (5), (Me)(5)Ph (6), R-1 = Et and R-2 = ...

GUPTA, T RAJARAMAN, G

Ab initio CASSCF calculations have been undertaken to probe the origin of magnetic anisotropy in two structurally related {(DyN8)-N-III} SIMs {[Dy(tmtaa)(2)](-) and [K(DME)(2)][Dy(tmtaa)(2)]; 1 and 2, respectively}. Our calculations reveal that complex 1 possesses a larger barrier for reorientation of magnetization (U-cal) than does 2. This is esse...

TALUKDAR, K SASMAL, S NAYAK, MK VAVAL, N PAL, S

The role of electron correlation in the hyperfine structure of alkali metals and alkaline earth metal monopositive ions in their ground electronic configuration is investigated using the Z-vector method in a relativistic coupled-cluster regime within the singles and doubles approximation. The systematic effects of core-correlating functions, polari...

RASAMSETTY, A DAS, C SANUDO, EC SHANMUGAM, M BASKAR, V

A series of three isostructural tetranuclear complexes with the general molecular formula [Ln(4)(mu(3)-OH)(4)(L)(4)(mu(2)-piv)(4)(MeOH)(4)] (Ln = Gd 1, Dy 2 and Ho 3; LH = [1,3-bis(o-methoxyphenyl)-propane-1,3-dione]) were isolated and unambiguously characterized by single crystal XRD. Under similar reaction conditions, simply changing the co-ligan...

Finzel, Kati Ayers, Paul W Bultinck, Patrick

A simple algorithm for the Kohn-Sham inversion problem is presented. The method is found to converge toward a nearby v-representable Kohn-Sham density irrespective of the fact whether the initial target density has been v-representable or not. For the proposed procedure, the target density can be of general nature. The algorithm can handle Hartree-...

Stevens, Sam Ryckebusch, Jan Cosyn, Wim Waets, Andreas

Short-range correlations (SRC) in asymmetric nuclei with an unusual neutron-to-proton ratio can be studied with quasi-free two-nucleon knockout processes following the collision between accelerated ions and a proton target. We derive an approximate factorized cross section for those SRC-driven p(A,p′N1N2) reactions. Our reaction model hinges on the...

Finzel, Kati Ayers, Paul W Bultinck, Patrick

A simple algorithm for the Kohn-Sham inversion problem is presented. The method is found to converge toward a nearby v-representable Kohn-Sham density irrespective of the fact whether the initial target density has been v-representable or not. For the proposed procedure, the target density can be of general nature. The algorithm can handle Hartree-...

Stevens, Sam Ryckebusch, Jan Cosyn, Wim Waets, Andreas

Short-range correlations (SRC) in asymmetric nuclei with an unusual neutron-to-proton ratio can be studied with quasi-free two-nucleon knockout processes following the collision between accelerated ions and a proton target. We derive an approximate factorized cross section for those SRC-driven p(A,p′N1N2) reactions. Our reaction model hinges on the...