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• W2061296116 abstract "The equilibrium geometries, harmonic frequencies, and dissociation energies of HNgNH3+ ions (Ng = He, Ne, Ar, Kr, and Xe) were investigated using the following method: Becke-3-parameter-Lee-Yang-Parr (B3LYP), Boese-Matrin for Kinetics (BMK), second-order Møller-Plesset perturbation theory (MP2), and coupled-cluster with single and double excitations as well as perturbative inclusion of triples (CCSD(T)). The results indicate that HHeNH3+, HArNH3+, HKrNH3+, and HXeNH3+ ions are metastable species that are protected from decomposition by high energy barriers, whereas the HNeNH3+ ion is unstable because of its relatively small energy barrier for decomposition. The bonding nature of noble-gas atoms in HNgNH3+ was also analyzed using the atoms in molecules approach, natural energy decomposition analysis, and natural bond orbital analysis." @default.
• W2061296116 created "2016-06-24" @default.
• W2061296116 creator A5012080909 @default.
• W2061296116 creator A5041635687 @default.
• W2061296116 date "2015-04-08" @default.
• W2061296116 modified "2023-09-23" @default.
• W2061296116 title "Theoretical investigation of HNgNH₃⁺ ions (Ng = He, Ne, Ar, Kr, and Xe)" @default.
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