Atomic orbitals in molecules: general electronegativity and improvement of Mulliken population analysis.
Phys Chem Chem Phys
; 8(3): 340-6, 2006 Jan 21.
Article
em En
| MEDLINE
| ID: mdl-16482276
An approach of atomic orbitals in molecules (AOIM) has been developed to study the atomic properties in molecules, in which the molecular orbitals are expressed in terms of the optimized minimal atomic orbitals. The atomic electronegativities are calculated using Pauling's electronegativity of free atom and are employed to find the electronegativity equilibrium in molecules and to describe the amphoteric properties of the transition metals from the groups 4 to 10. AOIM can also improve the numerical stability and accuracy of the original Mulliken population analysis.
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01-internacional
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MEDLINE
Assunto principal:
Modelos Estatísticos
/
Elétrons
/
Compostos Inorgânicos
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Modelos Químicos
Tipo de estudo:
Risk_factors_studies
Idioma:
En
Ano de publicação:
2006
Tipo de documento:
Article