Browsing Faculty of Graduate Studies Online Theses by Subject "Quantum Theory of Atoms in Molecules"
Now showing items 1-1 of 1
-
Local Stability Analysis of Hydrogen Bonding and Other Non-Covalent Interactions
(2014-12-11)Bader's quantum theory of atoms in molecules (QTAIM) is used to evaluate local atomic stabilities in clusters of molecules. The total energy of a molecular system is decomposed into atomic contributions determined quantum ...