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Parameters of MNDO method for Zn atom

Journal Article · · J. Struct. Chem. (Engl. Transl.); (United States)
DOI:https://doi.org/10.1007/BF00752042· OSTI ID:5820641
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A parametrization of the MNDO method for the Zn atom is proposed. Calculations are performed for zinc-containing molecules and simple complexes. It is shown that the use of the parameters found in this study leads to more accurate estimates of enthalpies of formation of zinc compounds that can be obtained in MNDO calculations with Dewar's parameters. From a comparison of results of the calculations with experimental values and with data obtained in ab initio calculations, it is concluded that the MNDO method can be used in investigating various physicochemical properties of Zn compounds.

Research Organization:
Novosibirsk Institute of Bioorganic Chemistry (USSR)
OSTI ID:
5820641
Journal Information:
J. Struct. Chem. (Engl. Transl.); (United States), Journal Name: J. Struct. Chem. (Engl. Transl.); (United States) Vol. 28:5; ISSN JSTCA
Country of Publication:
United States
Language:
English

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Related Subjects

656002* -- Condensed Matter Physics-- General Techniques in Condensed Matter-- (1987-)
657002 -- Theoretical & Mathematical Physics-- Classical & Quantum Mechanics
71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
ATOMIC MODELS
ATOMS
BINDING ENERGY
BROMIDES
BROMINE COMPOUNDS
CHALCOGENIDES
CHLORIDES
CHLORINE COMPOUNDS
COMPLEXES
ELEMENTS
ENERGY
ENTHALPY
FLUORIDES
FLUORINE COMPOUNDS
FORMATION HEAT
HALIDES
HALOGEN COMPOUNDS
HYDRIDES
HYDROGEN COMPOUNDS
INORGANIC PHOSPHORS
IODIDES
IODINE COMPOUNDS
IONIZATION POTENTIAL
MATHEMATICAL MODELS
MECHANICS
METALS
MOLECULAR MODELS
OPTIMIZATION
ORGANIC COMPOUNDS
ORGANOMETALLIC COMPOUNDS
OXIDES
OXYGEN COMPOUNDS
PHOSPHORS
PHYSICAL PROPERTIES
QUANTUM MECHANICS
REACTION HEAT
SULFIDES
SULFUR COMPOUNDS
THERMODYNAMIC PROPERTIES
ZINC
ZINC BROMIDES
ZINC CHLORIDES
ZINC COMPLEXES
ZINC COMPOUNDS
ZINC FLUORIDES
ZINC HALIDES
ZINC HYDRIDES
ZINC IODIDES
ZINC OXIDES
ZINC SULFIDES