The fully three-dimensional ground and first electronically excited states of the [LiHHe]+ system were computed with ab initio methods, using a self-consistent field treatment followed by a multi-reference configuration interaction calculation. The topology and reactive pathways of the surfaces are analysed at different configurations extending the understanding of the possible dynamics on these surfaces with respect to previous studies limited to lower dimensionality. The behavior of LiH+ inside or at the surface of a helium droplet is surmised from our findings, along with some suggestions on possible ways with which the different reactive and deexcitation phenomena occurring in this environment could be experimentally detected.
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|Titolo:||A quantum modelling of the chemistry of LiH+ with He from ab initio calculations: ionic reactions in He nanodroplets|
|Data di pubblicazione:||2009|
|Appare nella tipologia:||01a Articolo in rivista|