Density-functional theory allows a systematic theoretical approach for quantifying electronegativity of atoms. Here I compare electrongegativities of elements form some popular definitions with the corresponding values within the density-functional frameowrk. I propose theree new formulae foe calculation of binding energy, electric dipole moment and molecular hardness. and have calculated values for several diatomic molecules using density-functional definition of electronegativiry. The values in teh first two cases are better than those obtained from any othere known prescription. I also report improved atomic-hardness values for several neutral atoms, and propose constancy of the ratio of ahardness and electronegativity values for ato...
The calculations of electronegativity, absolute hardness, and their variation with nuclear charge, Z...
Advancing theory of electronegativity , new approach is established by the study of binding (or bond...
An iterative algorithm for simultaneous determination of the ground-state electron chemical potentia...
Modern views on atomic and group electronegativity are classified. Trends in the electronegativity c...
Modern views on atomic and group electronegativity are classified. Trends in the electronegativity c...
Modern views on atomic and group electronegativity are classified. Trends in the electronegativity c...
Modern views on atomic and group electronegativity are classified. Trends in the electronegativity c...
Electronegativity (χ) is an important property of any chemical species as it helps to predict the pa...
A systematic account is given of the current ideas about atomic and group electronegativities and th...
A systematic account is given of the current ideas about atomic and group electronegativities and th...
Electrophilicity is an intrinsic property of atoms and molecules. It probably originates logisticall...
The chemical hardness concept and its realization within the conceptual density functional theory is...
The possibility is discussed for determination of chemical potential (electronegativity) of an elect...
The possibility is discussed for determination of chemical potential (electronegativity) of an elect...
The possibility is discussed for determination of chemical potential (electronegativity) of an elect...
The calculations of electronegativity, absolute hardness, and their variation with nuclear charge, Z...
Advancing theory of electronegativity , new approach is established by the study of binding (or bond...
An iterative algorithm for simultaneous determination of the ground-state electron chemical potentia...
Modern views on atomic and group electronegativity are classified. Trends in the electronegativity c...
Modern views on atomic and group electronegativity are classified. Trends in the electronegativity c...
Modern views on atomic and group electronegativity are classified. Trends in the electronegativity c...
Modern views on atomic and group electronegativity are classified. Trends in the electronegativity c...
Electronegativity (χ) is an important property of any chemical species as it helps to predict the pa...
A systematic account is given of the current ideas about atomic and group electronegativities and th...
A systematic account is given of the current ideas about atomic and group electronegativities and th...
Electrophilicity is an intrinsic property of atoms and molecules. It probably originates logisticall...
The chemical hardness concept and its realization within the conceptual density functional theory is...
The possibility is discussed for determination of chemical potential (electronegativity) of an elect...
The possibility is discussed for determination of chemical potential (electronegativity) of an elect...
The possibility is discussed for determination of chemical potential (electronegativity) of an elect...
The calculations of electronegativity, absolute hardness, and their variation with nuclear charge, Z...
Advancing theory of electronegativity , new approach is established by the study of binding (or bond...
An iterative algorithm for simultaneous determination of the ground-state electron chemical potentia...