Quantum chemical model for electrostatic effects in biomolecules

Article Abstract:

The quantum chemical model for electrostatic effects has been developed for the modeling of atomic moments starting from orthogonalized atomic orbitals. The mechanism permits the density matrix and the Fock matrix to be subdivided in block form for the corresponding subsystems. Results demonstrate that the model provides good agreement with ab initio calculations for the molecular electrostatic potential and for the intermolecular interaction energies of hydrogen-bonded systems.

Models, Electrostatics, Biomolecules, Atomic orbitals

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Miscibility of zinc sulfide and zinc phosphide

Article Abstract:

The solid solutions in the system zinc sulfide/zinc phosphide were investigated using cyclic cluster model within the semiempirical MSINDO method. The results of cyclic cluster calculations for binding energies of the perfect zinc sulfide and zinc phosphide were presented and compared with the experimental data and a miscibility gap was found at both the ends.

Sulfides, Zinc compounds, Chemical properties

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MSINDO study of hydridosilsesquioxanes

Article Abstract:

A study of hydridosilsesquioxanes using the semiempirical method MSINDO, an evolved version of SINDO1, is presented. The molecules' cage structures are calculated and a growth mechanism of insertion reactions presented.

Molecular structure, Chemistry, Physical and theoretical, Physical chemistry

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