The possibility is discussed for determination of chemical potential (electronegativity) of an electron-nucleus system in terms of the quantum-mechanical density functional theory (DFT). The principle of complete leveling of chemical potentials of natural orbitals, formulated in the framework of DFT, cannot be regarded now as justified. The calculation of electronic chemical potential via difference schemes still remains the only procedure suitable for estimation of this quantity by quantum-chemical methods
The Donnelly-Parr version of the density-matrix functional theory [R.A. Donnelly, R.G. Parr, J. Chem...
The Donnelly-Parr version of the density-matrix functional theory [R.A. Donnelly, R.G. Parr, J. Chem...
The Donnelly-Parr version of the density-matrix functional theory [R.A. Donnelly, R.G. Parr, J. Chem...
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 relations were analyzed between the electronic chemical potential of a chemical group in the gro...
The relations were analyzed between the electronic chemical potential of a chemical group in the gro...
An iterative algorithm for simultaneous determination of the ground-state electron chemical potentia...
An iterative algorithm for simultaneous determination of the ground-state electron chemical potentia...
An iterative algorithm for simultaneous determination of the ground-state electron chemical potentia...
The relations were analyzed between the electronic chemical potential of a chemical group in the gro...
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...
The Donnelly-Parr version of the density-matrix functional theory [R.A. Donnelly, R.G. Parr, J. Chem...
The Donnelly-Parr version of the density-matrix functional theory [R.A. Donnelly, R.G. Parr, J. Chem...
The Donnelly-Parr version of the density-matrix functional theory [R.A. Donnelly, R.G. Parr, J. Chem...
The Donnelly-Parr version of the density-matrix functional theory [R.A. Donnelly, R.G. Parr, J. Chem...
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 relations were analyzed between the electronic chemical potential of a chemical group in the gro...
The relations were analyzed between the electronic chemical potential of a chemical group in the gro...
An iterative algorithm for simultaneous determination of the ground-state electron chemical potentia...
An iterative algorithm for simultaneous determination of the ground-state electron chemical potentia...
An iterative algorithm for simultaneous determination of the ground-state electron chemical potentia...
The relations were analyzed between the electronic chemical potential of a chemical group in the gro...
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...
The Donnelly-Parr version of the density-matrix functional theory [R.A. Donnelly, R.G. Parr, J. Chem...
The Donnelly-Parr version of the density-matrix functional theory [R.A. Donnelly, R.G. Parr, J. Chem...
The Donnelly-Parr version of the density-matrix functional theory [R.A. Donnelly, R.G. Parr, J. Chem...
The Donnelly-Parr version of the density-matrix functional theory [R.A. Donnelly, R.G. Parr, J. Chem...