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A problematic issue for atoms in molecules: Impact of (quasi-)degenerate states on Quantum Theory Atoms in Molecules and Hirshfeld-I properties
(Elsevier, 2015)
We examine the dependence of atomic properties derived from the Quantum Theory of Atoms in Molecules
and the Hirshfeld-I method on the existence of (quasi-)degenerate states. As atomic charges are
mostly used to quickly ...
Electrostatic potentials and polarization effects in proton-molecule interactions by means of multipoles from the quantum theory of atoms in molecules
(WILEY-BLACKWELLHOBOKEN, 2013-08-02)
Some atomic multipoles (charges, dipoles and quadrupoles) from the Quantum Theory of Atoms in Molecules (QTAIM) and CHELPG charges are used to investigate interactions between a proton and a molecule (F2, Cl2, BF, AlF, ...
Bonding of water to copper atom at an almost random interaction
(Revista Mexicana de Física, 2010)
A new chapter in the problem of the reduction of chemistry to physics: The Quantum Theory of Atoms in Molecules
(Springer, 2019-01)
The problem of the reduction of chemistry to physics has been traditionally addressed in terms of classical structural chemistry and standard quantum mechanics. In this work, we will study the problem from the perspective ...
A problematic issue for atoms in molecules: impact of (quasi-)degenerate states on quantum theory atoms in molecules and hirshfeld-i properties
(2015)
We examine the dependence of atomic properties derived from the Quantum Theory of Atoms in Molecules and the Hirshfeld-I method on the existence of (quasi-)degenerate states. As atomic charges are mostly used to quickly ...
Scaling predictions for radii of weakly bound triatomic molecules
(2003-07-01)
The mean-square radii of the triatomic molecules 4He 3, 4He 2- 6Li, 4He 2- 7Li, and 4He 2- 23Na were calculated using a renormalized three-body model with a pairwise Dirac-δ interaction, having as physical inputs only the ...
Scaling predictions for radii of weakly bound triatomic molecules
(2003-07-01)
The mean-square radii of the triatomic molecules 4He 3, 4He 2- 6Li, 4He 2- 7Li, and 4He 2- 23Na were calculated using a renormalized three-body model with a pairwise Dirac-δ interaction, having as physical inputs only the ...
Atom and Bond Fukui Functions and Matrices: A Hirshfeld-I Atoms-in-Molecule Approach
(Wiley VCH Verlag, 2016-09)
The Fukui function is often used in its atom-condensed form by isolating it from the molecular Fukui function using a chosen weight function for the atom in the molecule. Recently, Fukui functions and matrices for both ...