We present a systematic first-principles study of the equilibrium bond lengths, harmonic frequencies, dissociation energies, ground state symmetries, and spin state splittings of 22 diatomic molecules comprised of a first-row 3d transition-metal and a main-group element (H, C, N, O, or F). Diatomic molecules are building blocks of the key molecular bonding motifs in biological and inorganic cat...

Reactions between [M'(III)(CN)(6)](3-) anions (M' = Co, Cr, or Fe) and mononuclear complexes of M(II) ions (M = Cr, Mn, Co, Ni, or Zn) produce a family of pentanuclear clusters {[M(tmphen)(2)](3)[M'(CN)(6)](2)]}. The core of the clusters is formed by five metal ions that are bridged through six CN- linkers into a trigonal bipyramid, with M and M' ions occupying equatorial and axial positions of...

The performance of any finite element (FE) structural analysis is directly related to the global number of nodes and degrees of freedom (DOF) of the discretized structure and mesh distribution attributes. It is obvious that the appropriate numerical analysis needs finer elements in the zone of interest, e.g. zone of high stress concentration and intensity, and coarser elements for farther porti...

1. Examples Example 1.1. The field extension Q(√ 2, √ 3)/Q is Galois of degree 4, so its Galois group has order 4. The elements of the Galois group are determined by their values on √ 2 and √ 3. The Q-conjugates of √ 2 and √ 3 are ± √ 2 and ± √ 3, so we get at most four possible automorphisms in the Galois group. See Table 1. Since the Galois group has order 4, these 4 possible assignments of v...

Using Hellmann-Feynman molecular-dynamics simulations, we have investigated interactions of firstrow elements with the (110) surfaces of GaAs and InP. We find that these atoms prefer to occupy subsurface sites. The open structure of the tetrahedrally bonded GaAs and InP, together with the small sizes of the first-row elements, makes it relatively easy for these atoms to move beneath the surface...