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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A final comment<br />
• nowadays: increasing interest in higher order response functions<br />
( )<br />
( ∂<br />
n E ∂<br />
m Nδ<br />
m' v r )<br />
( n = m + m' )<br />
• recently the third order response function<br />
3<br />
⎛ ⎞ ∂<br />
⎜<br />
⎝ ∂<br />
∂ E<br />
δ<br />
δη<br />
⎟ = =<br />
⎠<br />
( ) ⎟ δ ( )<br />
( )<br />
f r<br />
2<br />
N v r v r N<br />
∂<br />
Dual Descriptor<br />
C.Morell, A. Gr<strong>and</strong>, A.Toro-Labbé,<br />
J.Phys.Chem.A, 109, 205 (2005)<br />
turned out to yield a firm basis to regain the Woodward Hoffmann<br />
rules for pericyclic reactions, in a density – only context.<br />
avoiding the phase, sign, symmetry of the wave function<br />
(cfr. ρ(r) is strictly positive <strong>and</strong> has a trivial symmetry)<br />
F. De Proft, P.W. Ayers,S. Fias, P. Geerlings, J.Chem.Phys, 125, 214101 (2006)<br />
P.W. Ayers, C. Morell, F. De Proft, P. Geerlings, Chem. Eur. J., 13, 8240 (2007)<br />
Pag.<br />
30-9-2008 18
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