Analysis of the bonding in alkali-cation/Rg complexes (Rg=He–Xe) using a simple model potential

Gas-Phase Ion Chemistry of the Noble Gases: Recent Advances and Future Perspectives

“…In particular, the data obtained for the systems comprising the alkali- [58][59][60][61][62] and the alkaline-earth metal cations [64][65][66] are listed in Tables 2 and 3. For the alkali-cation-Ng complexes, the model potential analysis confirmed 63 that all these systems can actually be described in physical terms. It was pointed out, however, Ng IE (eV) 2 Taken from Reference 56 c Energy difference between the 2 P 1/2 and 2 P 3/2 electronic states of Ng + d With formation of 2 P 3/2 e With formation of 2 P 1/2 that the employed long-range-force potential cannot account quantitatively for all the effects, particularly at the small bond distances.…”

“…57 It was shown, in particular, that when all the physical terms out to 1/R 8 were properly included in a "long-range-forces" model potential, almost all the data available for the potential energy curves of the diatomic M + •Ng could be adequately explained without having to invoke extra covalent forces. Accurate calculations performed in the last decade on various metal ions-noble gas complexes [58][59][60][61][62][63][64][65][66][67][68][69][70] led to further insights into the M + -Ng interaction. In particular, the data obtained for the systems comprising the alkali- [58][59][60][61][62] and the alkaline-earth metal cations [64][65][66] are listed in Tables 2 and 3.…”

Interaction potentials and transport properties of coinage metal cations in rare gases

“…In principle, these spectroscopic parameters can be used to gain insight into the bonding within these species: in particular, whether the interactions are "physical" or "chemical." Analyses such as those put forward by Breckenridge and co-workers 29,30 can be used to compare the results of model potential calculations with actual results. Such analyses do, however, have to be undertaken with due consideration of all terms in the expansion of the interaction energy.…”

DFT Study of the effects of counter ions on bonding, molecular and spectral properties of pentaflourophenyl xenonium diflouride cation

“…2,3 Among various noble gases, less attention has been made on the first two noble gases, helium and neon and some studies have been focused on the chemistry of argon [4][5][6] and krypton. [7][8][9][10] Since preparation, isolation and study of noble gas compounds are difficult, theoretical methods have been mostly used to anticipate the bonding, 11,12 formation 13 and properties 14,15 of these compounds. Some investigations have been focused on the theoretical study of all noble gases without considering a special noble gas.…”