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), Journal Name: J. Struct. Chem. (Engl. Transl.); (United States) Vol. 28:1; ISSN JSTCA
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400201 -- Chemical & Physicochemical Properties
640302* -- Atomic
Molecular & Chemical Physics-- Atomic & Molecular Properties & Theory
74 ATOMIC AND MOLECULAR PHYSICS
ATOMIC MODELS
BINDING ENERGY
BOND ANGLE
BOND LENGTHS
BROMINE COMPOUNDS
CHEMICAL BONDS
COMPUTER CODES
COMPUTERIZED SIMULATION
COULOMB FIELD
DIMENSIONS
DIPOLE MOMENTS
ELECTRIC FIELDS
ELECTRONIC STRUCTURE
ENERGY
HALOGEN COMPOUNDS
INTEGRALS
INVARIANCE PRINCIPLES
IODINE COMPOUNDS
IONIZATION POTENTIAL
LEAD COMPOUNDS
LENGTH
M CODES
MATHEMATICAL MODELS
MECHANICS
MERCURY COMPOUNDS
MOLECULAR MODELS
QUANTUM MECHANICS
SIMULATION
TIN COMPOUNDS
400201 -- Chemical & Physicochemical Properties
640302* -- Atomic
Molecular & Chemical Physics-- Atomic & Molecular Properties & Theory
74 ATOMIC AND MOLECULAR PHYSICS
ATOMIC MODELS
BINDING ENERGY
BOND ANGLE
BOND LENGTHS
BROMINE COMPOUNDS
CHEMICAL BONDS
COMPUTER CODES
COMPUTERIZED SIMULATION
COULOMB FIELD
DIMENSIONS
DIPOLE MOMENTS
ELECTRIC FIELDS
ELECTRONIC STRUCTURE
ENERGY
HALOGEN COMPOUNDS
INTEGRALS
INVARIANCE PRINCIPLES
IODINE COMPOUNDS
IONIZATION POTENTIAL
LEAD COMPOUNDS
LENGTH
M CODES
MATHEMATICAL MODELS
MECHANICS
MERCURY COMPOUNDS
MOLECULAR MODELS
QUANTUM MECHANICS
SIMULATION
TIN COMPOUNDS