Revised semiempirical parameters for Br, I, Sn, Hg, and Pb in the MNDO method
Journal Article
·
· J. Struct. Chem. (Engl. Transl.); (United States)
The semiempirical MNDO parameters have been modified for Br, I, Sn, Hg, and Pb. Expressions are given for rho/sub 1/ and rho/sub 2/. The ..delta..H/sub f/ calculated with them are no less reliable or accurate than the results obtained by Dewar et al., and the same applies to the bond lengths, bond angles, ionization potentials, and dipole moments
- Research Organization:
- Novosibirsk Bioorganic Chemistry Institute (USSR)
- OSTI ID:
- 5235899
- Journal Information:
- J. Struct. Chem. (Engl. Transl.); (United States), Vol. 28:1; Other Information: Translated from Zh. Strukt. Khim.; 28: No.1, 13-17(Jan-Feb 1987)
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
74 ATOMIC AND MOLECULAR PHYSICS
37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
BROMINE COMPOUNDS
ATOMIC MODELS
MOLECULAR MODELS
IODINE COMPOUNDS
LEAD COMPOUNDS
MERCURY COMPOUNDS
TIN COMPOUNDS
BINDING ENERGY
BOND ANGLE
BOND LENGTHS
CHEMICAL BONDS
COMPUTERIZED SIMULATION
COULOMB FIELD
DIPOLE MOMENTS
ELECTRONIC STRUCTURE
INTEGRALS
INVARIANCE PRINCIPLES
IONIZATION POTENTIAL
M CODES
QUANTUM MECHANICS
COMPUTER CODES
DIMENSIONS
ELECTRIC FIELDS
ENERGY
HALOGEN COMPOUNDS
LENGTH
MATHEMATICAL MODELS
MECHANICS
SIMULATION
640302* - Atomic
Molecular & Chemical Physics- Atomic & Molecular Properties & Theory
400201 - Chemical & Physicochemical Properties
37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
BROMINE COMPOUNDS
ATOMIC MODELS
MOLECULAR MODELS
IODINE COMPOUNDS
LEAD COMPOUNDS
MERCURY COMPOUNDS
TIN COMPOUNDS
BINDING ENERGY
BOND ANGLE
BOND LENGTHS
CHEMICAL BONDS
COMPUTERIZED SIMULATION
COULOMB FIELD
DIPOLE MOMENTS
ELECTRONIC STRUCTURE
INTEGRALS
INVARIANCE PRINCIPLES
IONIZATION POTENTIAL
M CODES
QUANTUM MECHANICS
COMPUTER CODES
DIMENSIONS
ELECTRIC FIELDS
ENERGY
HALOGEN COMPOUNDS
LENGTH
MATHEMATICAL MODELS
MECHANICS
SIMULATION
640302* - Atomic
Molecular & Chemical Physics- Atomic & Molecular Properties & Theory
400201 - Chemical & Physicochemical Properties