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Density functional calculation of a characteristic atomic radius
- Source :
- Journal of Molecular Structure: THEOCHEM. 331:267-279
- Publication Year :
- 1995
- Publisher :
- Elsevier BV, 1995.
-
Abstract
- A quadratic Euler-Lagrange equation has been solved self-consistently for defining two types of radii for atoms which match closely with experimental covalent radii. The calculated radii values are either better than or comparable to any hitherto known calculated radii values. Excellent correlations have been observed between these radii values and other physical properties like softness, ionisation potential, electronegativity etc. in the vertical groups of the periodic table and the trends are found to match with that predicted by experimental covalent radii.
- Subjects :
- Chemistry
Condensed Matter Physics
Biochemistry
Molecular physics
Electronegativity
Atomic radius
Quadratic equation
Classical mechanics
Covalent radius
Ionization
Density functional calculation
Astrophysics::Earth and Planetary Astrophysics
Physical and Theoretical Chemistry
Astrophysics::Galaxy Astrophysics
Subjects
Details
- ISSN :
- 01661280
- Volume :
- 331
- Database :
- OpenAIRE
- Journal :
- Journal of Molecular Structure: THEOCHEM
- Accession number :
- edsair.doi...........37632959577e009573f48c0ec4afd160