Journal of Physical Chemistry, Vol.100, No.40, 16126-16130, 1996
Popular Electronic-Structure Principles in a Dynamical Context
To understand the implications of the electronegativity equalization principle, the maximum hardness principle, the minimum polarizability principle, and the maximum entropy principle in a time dependent situation, a charge transfer process from a Be atom to an alpha-particle is studied within a quantum fluid density functional framework. It is observed that in general a system tries to evolve to a state associated with maximum hardness, maximum entropy, and minimum polarizability values.
Keywords:DENSITY-FUNCTIONAL THEORY;TIME-DEPENDENT SYSTEMS;QUANTUM FLUID-DYNAMICS;ION-ATOM COLLISIONS;AB-INITIO SCF;MAXIMUM HARDNESS;ELECTRONEGATIVITY EQUALIZATION;ABSOLUTE ELECTRONEGATIVITY;DIPOLE POLARIZABILITY;CHEMICAL HARDNESS