Abstract
We present the results of CCSD(T) calculations on the full set of Al(+)-RG complexes (RG = He-Rn). Potential energy curves are calculated pointwise, employing the full counterpoise correction and basis sets of quadruple-ζ and quintuple-ζ quality, and then extrapolated to the complete basis set limit. Each curve has been employed to calculate rovibrational energy levels, from which spectroscopic parameters have been derived. These are compared to the available experimental data, and it is seen that there is excellent agreement with the values obtained from both Rydberg state extrapolations and high-resolution laser-induced fluorescence studies. Finally, we have also used our potentials to calculate transport coefficients for Al(+) moving through a bath of RG.
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