Articulo
A problematic issue for atoms in molecules: impact of (quasi-)degenerate states on quantum theory atoms in molecules and hirshfeld-i properties
Fecha
2015Registro en:
1140313
WOS:000349591600013
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