Alexander Baldes

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Segmented contracted basis sets for 4d, 5d, 5s, and 6s elements of split (double zeta) valence to quadruple zeta valence quality optimized for Dirac-Fock effective core potentials (ECPs) are presented. They were obtained from previous bases optimized for Wood-Boring ECPs by comparably small modifications and reoptimizations. Additionally extensions for(More)
We report on the utility of multifunctional, κ(1)Si:κ(3)S-coordinated tris(methimazolyl)silanide ligands [Si(mt(Me))(3)](-) for the stabilisation of a triangulo palladium cluster [Pd(3){Si(mt(Me))(3)}(2)] (3) consisting of very unusual μ(3)-capping SiR(3) donors. Differences to the corresponding platinum chemistry were supported by NMR spectroscopy and DFT(More)
A new scheme that combines conventional matrix diagonalization with the recently proposed diagonalization-free algorithm has been developed to obtain the density matrix for the next self-consistent-field iteration from the Fock matrix of the current iteration. In this manner, the advantages of the two methods are combined. The more rapid convergence of the(More)
The structures of bismuth cluster cations in the range between 4 and 14 atoms have been assigned by a combination of gas phase ion mobility and trapped ion electron diffraction measurements together with density functional theory calculations. We find that above 8 atoms the clusters adopt prolate structures with coordination numbers between 3 and 4 and(More)
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