Rémi Maurice

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In benzophenone, intersystem crossing occurs efficiently between the S1(nπ*) state and the T1 state of dominant nπ* character, leading to excited triplet states after photoexcitation. The transition mechanism between S1(nπ*) and T1 is still a matter of debate, despite several experimental studies. Quantum mechanical calculations have been performed in order(More)
The nature of chemical bonds in heavy main-group diatomics is discussed from the viewpoint of effective bond orders, which are computed from spin-orbit wave functions resulting from spin-orbit configuration interaction calculations. The reliability of the relativistic correlated wave functions obtained in such two-step spin-orbit coupling frameworks is(More)
The synthesis of a new Ni(II)-Y(III) binuclear complex with a marked elongation axis in the first coordination sphere of the Ni(II) ion is presented. Its zero-field splitting (ZFS) is studied by means of magnetic data and state-of-the-art ab initio calculations. A good agreement between the experimental and theoretical ZFS parameter values is encountered,(More)
Two novel mononuclear five-coordinate nickel complexes with distorted square-pyramidal geometries are presented. They result from association of a tridentate "half-unit" ligand and 6,6'-dimethyl-2,2'-bipyridine according to a stepwise process that highlights the advantage of coordination chemistry in isolating an unstable tridentate ligand by nickel(More)
The main-group 6p elements did not receive much attention in the development of recent density functionals. In many cases it is still difficult to choose among the modern ones a relevant functional for various applications. Here, we illustrate the case of astatine species (At, Z = 85) and we report the first, and quite complete, benchmark study on several(More)
The potential energy surfaces of the group 17 XF3 (X = Cl, Br, I, At) fluorides have been investigated for the first time with multiconfigurational wave function theory approaches. In agreement with experiment, bent T-shaped C(2v) structures are computed for ClF3, BrF3, and IF3, while we predict that an average D(3h) structure would be experimentally(More)
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