A quantum modeling of the chemistry of LiH+ with He from ab initio calculations: Ionic reactions in He nanodroplets
| Autor: | Emanuele Scifoni, F. A. Gianturco, Enrico Bodo, M. Wernli |
|---|---|
| Rok vydání: | 2009 |
| Předmět: |
helium droplets
potential energy surfaces quantum chemistry calculations reactive minimum energy paths Field (physics) Ab initio Ionic bonding chemistry.chemical_element Configuration interaction Condensed Matter Physics Molecular physics chemistry Ab initio quantum chemistry methods Excited state Physical and Theoretical Chemistry Instrumentation Spectroscopy Topology (chemistry) Helium |
| Zdroj: | International Journal of Mass Spectrometry. 280:57-64 |
| ISSN: | 1387-3806 |
| Popis: | 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. |
| Databáze: | OpenAIRE |
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