Hardness and HOMO-LUMO Gap Probed by the Helium Atom Pushing the Molecular Surface of the First-Row Hydride Molecules
2003 ◽
Vol 68
(12)
◽
pp. 2344-2354
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Keyword(s):
A molecular surface defined as an isosurface of the valence repulsion energy may be hard or soft with respect to probe penetration. As a probe, the helium atom has been chosen. In addition, the Pauli exclusion principle makes the electronic structure change when the probe pushes the molecule (at a fixed positions of its nuclei). This results in a HOMO-LUMO gap dependence on the probe site on the isosurface. A smaller gap at a given probe position reflects a larger reactivity of the site with respect to the ionic dissociation.
2012 ◽
Vol 33
(3)
◽
pp. 667-675
◽
2018 ◽
2016 ◽
Vol 380
(29-30)
◽
pp. 2247-2259
◽
1981 ◽
Vol 300
(1456)
◽
pp. 641-648
2007 ◽
Vol 22
(02n03)
◽
pp. 242-248
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Keyword(s):