Spectroscopy of K+⋅Rg and transport coefficients of K+ in Rg (Rg=He–Rn)

Abstract

Ab initio calculations employing the coupled-cluster method, with single and double substitutions and accounting for triple excitations noniteratively ͓CCSD͑T͔͒, are used to obtain accurate potential energy curves for the K ϩ•He,•Xe, and K ϩ •Rn cationic complexes. From these potentials, rovibrational energy levels and spectroscopic parameters are calculated. In addition, mobilities and diffusion coefficients for K ϩ cations moving through the six rare gases are calculated, under conditions that match previous experimental determinations. A detailed statistical comparison of the present and previous potentials is made with available experimental data, and critical conclusions are drawn as to the reliability of each set of data. It is concluded that the present ab initio potentials match the accuracy of the best model potentials and the most reliable experimental data.

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

“…Based on previous results [1][2][3][4][5][6][7][8][9][10][11][12][13][14] and assuming that the present interaction potentials are accurate, we expect that the ion mobilities reported here are accurate to within about 0.2%. This is true both for the mobilities at fixed T 0 as a function of E / n 0 and for the zero-field mobilities as a function of T 0 .…”

“…To date, we have studied 3 He + and 4 He + , 1 Cl − , 2 the alkali metal cations, [3][4][5][6] O − , 7 I − , 8 S − , 9 Hg + and Cd + , 10 O + , 11 F − , 12 Br − , 13 and Tl + . 14 Values calculated from our interaction potentials are in good to excellent agreement with experimental data where they exist, and in each case our potential was found either to be in agreement with the best potential available elsewhere or to be actually the best potential available.…”

Bosonic helium droplets with cationic impurities: Onset of electrostriction and snowball effects from quantum calculations

“…A more detailed comparison of recent and less recent data for the potentials can be found in refs. [8,24,25,26].…”

Interaction potentials and spectroscopy of Hg+∙Rg and Cd+∙Rg and transport coefficients for Hg+ and Cd+ in Rg (RgHeRn)

“…[8][9][10][11] These are all closed-shell systems that serve as prototypes of cation/rare-gas interactions, as discussed in detail by Bellert and Breckenridge. 12 Very recently, we also tackled the more demanding open-shell system of O − with the three lightest rare gases, where it was shown 13 that it was important to employ potentials which took account of the spin-orbit interaction; this arises owing to the production of 2 ⌸ and 2 ⌺ + states upon interaction of the O − with the rare gas, and the interaction between the two ⍀ =1/2 states thereafter.…”