Structural classification ofmolecules andclusters from valence electron orbital radii
- 21 October 1985
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review Letters
- Vol. 55 (17) , 1734-1737
- https://doi.org/10.1103/physrevlett.55.1734
Abstract
We show that a priori atomic parameters (valence-orbital radii) allow classifications of molecular shapes for a large number of sp-bonded compounds with the number of valence electrons N≤16, in parallel with classifications of crystal structures in the solid phase. Triatomic clusters with N≤15 are structurally classified with the same scheme.
Keywords
This publication has 20 references indexed in Scilit:
- Factors influencing solid-state structure—an analysis using pseudopotential radii structural mapsPhysical Review B, 1981
- Foundations of Walsh’s rules for molecular shapeThe Journal of Chemical Physics, 1981
- Systematization of the stable crystal structure of all-type binary compounds: A pseudopotential orbital-radii approachPhysical Review B, 1980
- Hard-core pseudopotentials and structural maps of solidsPhysical Review B, 1979
- First-principles nonlocal-pseudopotential approach in the density-functional formalism. II. Application to electronic and structural properties of solidsPhysical Review B, 1979
- Quantum-defect theory of heats of formation and structural transition energies of liquid and solid simple metal alloys and compoundsPhysical Review B, 1978
- Quantum-Defect Electronegativity Scale for Nontransition ElementsPhysical Review Letters, 1974
- Geometry of the Alkaline-Earth DihalidesThe Journal of Chemical Physics, 1963
- 467. The electronic orbitals, shapes, and spectra of polyatomic molecules. Part II. Non-hydride AB2 and BAC moleculesJournal of the Chemical Society, 1953
- Electronic Structures and Spectra of Triatomic Oxide MoleculesReviews of Modern Physics, 1942