Development and parametrization of sindo1 for second‐row elements

Abstract

The semiempirical MO method SIN DO^ is extended to second-row atoms from sodium to chlorine. The basis set has a provision to include d orbitals. To retain rotational invariance in a d orbital set, a number of hybrid integrals has to be included that invalidate the zero differential overlap (ZDO) assumption even in a symmetrically orthogonalized basis set. The inclusion of d orbitals rendered the set-up of integral calculation of the original INDO method impractical. Instead of one subroutine for each integral, all explicitly calculated integrals (overlap, core, electronic repulsion) are now contained in a single subroutine under unifying aspects. The parametrization scheme includes pseudopotentials and adjusts the total energy under inclusion of zero point energies to experimental heats of formation of ground states. The vibrational frequencies for the calculation of zero point energies are obtained from calculated force constants and G matrix elements by a scaling procedure. The results for geometries, energies, and dipole moments are compared with MNDO data.

Quantum chemical modelling case studies relevant to metal oxide dissolution and catalysis

“…The SINDO1 method was originally developed by Nanda and Jug in 1980 for first row elements H-F [76] and was later extended to second row elements N2-C1 [77] and the transition metals Sc-Zn of the third row [78]. The description of hypervalent compounds of second-row elements and transition elements makes the inclusion of dorbitals necessary.…”

“…The main objective of the theoretical work presented here is the development of energetically realistic models for the simulaton of reactions at the oxide-solid/solution interface, thus providing insight into the underlying basic reaction mechanisms. We have chosen the semi-empirical SCF-MO method MSINDO [104], a recently modified version of SINDO1 [76,77,78,83] that has been successfully applied to a number of studies on bulk properties [ oxides. More recently, the reliability of MSINDO was tested by comparing calculated bulk and surface properties of MgO with accurate data from the literature.…”

Pyridine-type complexes of transition-metal halides. III: Structural and thermal relationships among the cobalt(II) complexes with halide ions and 2-, 3-, and 4-Methylpyridine, the crystal structure of dibromotetrakis (3-methylpyridine)cobalt(II)

“…MM+ (from Hyperchem Computational Package) and MMX (a generalized version of Allinger's MM2, extended by W. C. Sill and adapted to Microsoft Fortran by G. Gajewski and K. Gilbert) force fields as well as the SINDO1 [17,18] semiempirical method was tested to gain more exact data from theoretical calculations. We were interested in the calculation of Co--N and Co--Br bond lengths and Br--Co--Br, Br--Co--N, and N--Co--N bond angles with high accuracy.…”

MSINDO parameterization for third‐row transition metals

“…5 -9 But as far as we are aware, none of these methods has been tested for the whole series of third-row transition metals, or is equally suitable for the calculation of both energetic and geometric properties. In 1992, the method SINDO1, originally developed for first-row 10 and second-row 11 elements, has been modified for the treatment of transition metals 12 and applied to organometallics. 13 A comparison of calculated values for heats of formation, bond lengths, and angles, and ionization potentials with experimental data was presented for the elements Sc to Zn.…”