Interactions of C+(2PJ) with rare gas atoms: incipient chemical interactions, potentials and transport coefficients

Accurate interatomic potentials were calculated for the interaction of a singly charged carbon cation, C, with a single rare gas atom, RG (RGNeXe). The RCCSD(T) method and basis sets of quadruple- and quintuple- quality were employed; each interaction energy was counterpoise corrected and extrapolated to the basis set limit. The lowest C(2P) electronic term of the carbon cation was considered, and the interatomic potentials calculated for the diatomic terms that arise from these: 2 and 2. Additionally, the interatomic potentials for the respective spin-orbit levels were calculated, and the effect on the spectroscopic parameters was examined. In doing this, anomalously large spin-orbit splittings for RGArXe were found, and this was investigated using multi-reference configuration interaction calculations. The latter indicated a small amount of RGC electron transfer and this was used to rationalize the observations. This is taken as evidence of an incipient chemical interaction, which was also examined via ...