Development of CNDO/2 for calculation of the structure of compounds of third period elements
Journal Article
·
· Dokl. Phys. Chem. (Engl. Transl.); (United States)
OSTI ID:5377351
The authors developed a version of CNDO/2 for the calculation of the electronic structure, the geometry, and other parameters of compounds of third period elements, which is to a considerable degree free from the shortcomings of the other methods. In this version the 3d AOs are included in the basis set and the dependence of the exponent on the electronic structure of the atom is taken into account by optimizing the Slater exponents of the 3d AOs of the third period atoms using the minimum total energy criteria. They used Gordon's exponents for the 3s and 3p AOs. This version was tested on a large series of inorganic and organic phosphorus compounds.
- Research Organization:
- Lomonosov Moscow State Univ. (USSR)
- OSTI ID:
- 5377351
- Journal Information:
- Dokl. Phys. Chem. (Engl. Transl.); (United States), Journal Name: Dokl. Phys. Chem. (Engl. Transl.); (United States) Vol. 292:1/3; ISSN DKPCA
- 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
ANGULAR MOMENTUM
ATOMIC MODELS
BOND LENGTHS
C CODES
CHARGE DISTRIBUTION
COMPARATIVE EVALUATIONS
COMPLEXOMETRY
COMPUTER CODES
COMPUTERIZED SIMULATION
COORDINATION NUMBER
DIMENSIONS
ELECTRONIC STRUCTURE
ELEMENTS
LCAO METHOD
LENGTH
MATHEMATICAL MODELS
MECHANICS
MOLECULAR ORBITAL METHOD
ORGANIC COMPOUNDS
ORGANIC PHOSPHORUS COMPOUNDS
PARTICLE PROPERTIES
PHOSPHORUS COMPOUNDS
QUANTUM MECHANICS
SELF-CONSISTENT FIELD
SILICON COMPOUNDS
SIMULATION
SLATER METHOD
SPIN
400201 -- Chemical & Physicochemical Properties
640302* -- Atomic
Molecular & Chemical Physics-- Atomic & Molecular Properties & Theory
74 ATOMIC AND MOLECULAR PHYSICS
ANGULAR MOMENTUM
ATOMIC MODELS
BOND LENGTHS
C CODES
CHARGE DISTRIBUTION
COMPARATIVE EVALUATIONS
COMPLEXOMETRY
COMPUTER CODES
COMPUTERIZED SIMULATION
COORDINATION NUMBER
DIMENSIONS
ELECTRONIC STRUCTURE
ELEMENTS
LCAO METHOD
LENGTH
MATHEMATICAL MODELS
MECHANICS
MOLECULAR ORBITAL METHOD
ORGANIC COMPOUNDS
ORGANIC PHOSPHORUS COMPOUNDS
PARTICLE PROPERTIES
PHOSPHORUS COMPOUNDS
QUANTUM MECHANICS
SELF-CONSISTENT FIELD
SILICON COMPOUNDS
SIMULATION
SLATER METHOD
SPIN