Title of article :
Nuclear reactivity and nuclear stiffness in density functional theory
Author/Authors :
Ordon، نويسنده , , Piotr and Komorowski، نويسنده , , Ludwik، نويسنده ,
Issue Information :
روزنامه با شماره پیاپی سال 1998
Abstract :
The nuclear reactivity has been identified with the derivative of the chemical potential (electronegativity) versus the deformation. A similar derivative of hardness has been proposed as a novel density functional theory index, nuclear stiffness. Both quantities have been calculated for a set of diatomic molecules. They provide information on the susceptibility of the molecule to attack in a collinear reaction.
Journal title :
Chemical Physics Letters
Journal title :
Chemical Physics Letters