Articulo
A problematic issue for atoms in molecules: impact of (quasi-)degenerate states on quantum theory atoms in molecules and hirshfeld-i properties
Computational and Theoretical Chemistry
Registro en:
1140313
1140313
Autor
Bultinck, Patrick
Jayatilaka, Dylan
Cárdenas-Valencia, Carlos Alberto
Institución
Resumen
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 assess chemical reactivity using t Regular FONDECYT FONDECYT