Second-order density-functional description of molecules and chemical changes

Shubin Liu; Parr, Robert G.
April 1997
Journal of Chemical Physics;4/1/1997, Vol. 106 Issue 13, p5578
Academic Journal
Reports on the expansion of the total energy of an atomic and molecular system in terms of its electronegativity, hardness, softness, Fukui function and response function. Expansions within the four basic ensembles in density functional theory; Maximum external and chemical potential and global hardness that should reach maximum as with the total energy approaching a minimum.


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