title: Theoretical investigation of HNgNH3(+) ions (Ng = He, Ne, Ar, Kr, and Xe).
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.
authors: Department of Chemistry, Academy of Fundamental and Interdisciplinary Sciences, Harbin Institute of Technology, Harbin 150080, People's Republic of China.
authors: Kunqi
authors: K
authors: Gao
authors: Department of Chemistry, Academy of Fundamental and Interdisciplinary Sciences, Harbin Institute of Technology, Harbin 150080, People's Republic of China.
authors: Li
authors: L
authors: Sheng