Published March 1988
| Version v1
Journal article
Parameters of MNDO method for Zn atom
Description
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
Additional details
Publishing Information
- Journal Title
- Journal of Structural Chemistry (English Translation)
- Journal Volume
- 28
- Journal Issue
- 5
- Series
- J. Struct. Chem. (Engl. Transl.).
- Journal Page Range
- 649-652
- ISSN
- 0022-4766
- CODEN
- JSTCA
INIS
- Country of Publication
- United States
- Country of Input or Organization
- United States
- INIS RN
- 20081514
- Subject category
- S75: CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; S71: CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS;
- Resource subtype / Literary indicator
- Translation
- Descriptors DEI
- ATOMIC MODELS; ATOMS; BINDING ENERGY; FORMATION HEAT; IONIZATION POTENTIAL; MOLECULAR MODELS; OPTIMIZATION; ORGANOMETALLIC COMPOUNDS; QUANTUM MECHANICS; ZINC; ZINC BROMIDES; ZINC CHLORIDES; ZINC COMPLEXES; ZINC COMPOUNDS; ZINC FLUORIDES; ZINC HYDRIDES; ZINC IODIDES; ZINC OXIDES; ZINC SULFIDES
- Descriptors DEC
- BROMIDES; BROMINE COMPOUNDS; CHALCOGENIDES; CHLORIDES; CHLORINE COMPOUNDS; COMPLEXES; ELEMENTS; ENERGY; ENTHALPY; FLUORIDES; FLUORINE COMPOUNDS; HALIDES; HALOGEN COMPOUNDS; HYDRIDES; HYDROGEN COMPOUNDS; IODIDES; IODINE COMPOUNDS; MATHEMATICAL MODELS; MECHANICS; METALS; ORGANIC COMPOUNDS; OXIDES; OXYGEN COMPOUNDS; PHYSICAL PROPERTIES; REACTION HEAT; SULFIDES; SULFUR COMPOUNDS; THERMODYNAMIC PROPERTIES
Optional Information
- Notes
- Translated from Zh. Strukt. Khim.; 28: No. 5, 20-24(Sep-Oct 1987). Cover-to-cover translation of Zhurnal Strukturnoj Khimii (USSR).