DFT Reactivity Descriptors and Catalysis - Vrije Universiteit Brussel
DFT Reactivity Descriptors and Catalysis - Vrije Universiteit Brussel
DFT Reactivity Descriptors and Catalysis - Vrije Universiteit Brussel
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Starting point for <strong>DFT</strong> perturbative approach to chemical reactivity<br />
Consider<br />
E = E[N,v]<br />
Atomic, molecular system, perturbed in number<br />
of electrons <strong>and</strong>/or external potential<br />
⎛ ∂ E ⎞ ⎛ δ E ⎞<br />
dE = ⎜ ⎟ dN + δ v( r)<br />
dr<br />
∂ N<br />
∫ ⎜ ⎟<br />
δ v( r)<br />
⎝ ⎠v( r ) ⎝ ⎠N<br />
µ<br />
identification<br />
first order perturbation theory<br />
ρ( r)<br />
identification<br />
Electronic Chemical Potential (R.G. Parr et al, J. Chem. Phys., 68, 3801 (1978))<br />
= - χ (Iczkowski - Margrave electronegativity)<br />
Pag.<br />
30-9-2008 14
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