Interaction potentials of the RG–I anions, neutrals, and cations (RG=He, Ne, Ar)

Abstract

Interaction potentials of the iodine atom, atomic cation, and anion with light rare-gas atoms from He to Ar are calculated within the unified ab initio approach using the unrestricted coupled-cluster with singles and doubles and perturbative treatment of triples correlation treatment, relativistic small-core pseudopotential, and an extended basis set. Ab initio points are fit to a flexible analytical function. The calculated potentials are compared with available literature data, assessed in the I(-)-and I+-ion mobility calculations and the Ar-I(-)-anion zero electron kinetic-energy spectra simulations, and analyzed using the correlation rules. The results indicate a high precision of the reported potentials.

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.…”

Uniform Moment Theory for Charged Particle Motion in Gases

“…As an illustration, Figure 1 shows two sets of calculated values for the mobilities of Cs + and I − ions in He at 300 K. The solid curves were calculated with a precision of 0.1 % from ab initio potentials [26,29,30]; if the potentials are as accurate as expected, the calculated mobilities have an accuracy of Figure 1. Reduced mobility, K 0 in cm 2 /Vs, as a function of the reduced field strength, E N in Td, for Cs + ions (blue, upper curves) and I -ions (red, lower curves) in He at 300 K. All values were calculated from the ab initio potentials [29,30]. The solid curves are expected to differ by no more than 0.1 % from the experimental values, while the dashed curves represent values calculated using the present first-approximation to the two-temperature moment equations 0.1 %.…”

“…in cm 2 /Vs, of Cs + ions in Ar (blue, generally higher curve) and I -ions in Ar (red, generally lower curve), as a function of the gas temperature, T in K. All values were calculated from the ab initio potentials [29,30]. The polarization limit is the value of K ð0Þ 0 that should be reached at 0 K; the limits for these systems are nearly identical because the ion-Ar reduced masses are very similar For more general ion-neutral interactions, where ξ(T eff ) is not constant, we must add to the three differential equations above another equation obtained by setting the right-hand side of Equation (28) to zero.…”

Theoretical study of Cl−RG (rare gas) complexes and transport of Cl− through RG (RG = He–Rn)

“…Here, both of the colliding particles have closed shells, so only a single ground state interaction potential will be involved and it will depend only upon the internuclear separation, R. Some of us have previously published high-level ab initio curves for the rare gas (RG) atoms interacting with F − , 1 Br − , 2, 3 and I − . 4 We now extend this to the corresponding complexes involving Cl − , for which a considerable amount of transport data is available [5][6][7][8][9][10][11][12][13] but only limited scattering 14,15 and spectroscopic data. [16][17][18][19][20] In 1981, mobility and diffusion data 9,10 for Cl − ions in Xe were used 21 to test the well depth of the potential that had been inferred from differential scattering cross sections.…”