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Abstract The structure and stability of LiNgF (Ng = Kr, Xe and Rn) molecules were investigated by using B3LYP, MP2 and CCSD(T) calculations. The theoretical results indicate that LiKrF is an unstable… Click to show full abstract
Abstract The structure and stability of LiNgF (Ng = Kr, Xe and Rn) molecules were investigated by using B3LYP, MP2 and CCSD(T) calculations. The theoretical results indicate that LiKrF is an unstable compound due to possessing two small negative frequencies, but LiXeF and LiRnF species are thermochemically stable with respect to their “three-body” dissociated products Li + Ng + F, and kinetically stable with respect to their “two-body” dissociated products Ng + LiF. The bonding nature of noble-gas atoms in LiXeF and LiRnF was also analyzed by using the quantum theory of atoms in molecules (QTAIM) approach and natural bond orbital (NBO) analysis.
Journal Title: Computational and Theoretical Chemistry
Year Published: 2017
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