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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An atom test case: helium<br />
Radial Density Distribution<br />
V=9.10 3 au<br />
ensures “atom trapped in a<br />
spherical wall”<br />
Atom increases its HOMO-LUMO<br />
gap upon confinement i.e.<br />
becomes “harder”<br />
λ= 3<br />
B He = 0.35 Å<br />
λB He ~ 2a.u.<br />
cfr earlier (1992-2005) work<br />
Number of electrons outside this region < 10 -7<br />
Pag.<br />
30-9-2008 39