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- W1601118002 abstract "The affinity of H3+ to combine with noble gases X has been investigated from neon to xenon using ab initio coupled cluster [CCSD and CCSD(T)] and density functional BH&HLYP levels of theory. For all noble gases, the stable structures belong to a C2v symmetry with an apex of the H3+ triangle pointing to the noble gas. The structure of the complexes changes gradually from a practically pure Ne–H3+ arrangement to a situation close to XeH+–H2. A topological analysis of the electron localization function is used to illustrate the changes in the bonding along the series. The lowest dissociation energies of NeH3+ and ArH3+ (∼1 and ∼7kcal∕mol) correspond to the breaking of the complexes according to X+H3+, while the lowest dissociation energies of KrH3+ and XeH3+ (∼8 and ∼3kcal∕mol) correspond to the breaking according to XH++H2. Rotational constants and harmonic frequencies are reported. Apart from XeH3+ whose dipole moment (μ=2.6D) may not be large enough, all the other complexes with dipole moments in the range of 6–8D should be reasonable targets for detection by microwave spectroscopy. The present calculations are intended to stimulate both laboratory experiments and spatial observations since the possible sequestration of noble gases by H3+ may have strong implications on the composition of astrophysical objects." @default.
- W1601118002 created "2016-06-24" @default.
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- W1601118002 date "2007-07-03" @default.
- W1601118002 modified "2023-09-30" @default.
- W1601118002 title "H 3 + as a trap for noble gases - 2: structure and energetics of XH3+ complexes from X=neon to xenon" @default.
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- W1601118002 doi "https://doi.org/10.1063/1.2746033" @default.
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