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

Abstract

We present a systematic investigation of the accuracy of the various theories and basis sets that can be applied to study the interaction of Cl − ions with Ar atoms. It is conclusively shown that gaseous ion mobility can distinguish among theoretical ion-neutral interaction potentials. Based on the conclusions, high-level ab initio potential energy curves are obtained for all of the Cl − -RG (RG = He-Rn) complexes. Spectroscopic constants have been derived from these potentials and are compared to a range of theoretical and experimental data, to which they generally show good agreement. General trends are discussed in comparison to other halogen-rare gas complexes previously studied.The potentials also have been tested by using them to calculate transport coefficients for Cl − moving through a bath of RG atoms.

Noncovalent Complexes of the Noble‐Gas Atoms: Analyzing the Transition from Physical to Chemical Interactions

“…The I and Xe atoms were treated by the Stuttgart/Cologne small‐core (28 electrons), scalar‐relativistic effective core potential (ECP‐28), and the jointly designed aug‐cc‐pVTZ‐PP basis set . The adopted geometrical parameters, listed in Table as a reference, were taken from the literature . These highly accurate data are based on flexible analytical potentials fitting theoretical energies obtained by symmetry‐adapted perturbation theory (SAPT) or CCSD(T) calculations performed with large basis sets, typically the aug‐cc‐pVnZ ( n = D, T, Q, 5) with mid‐bond functions, or experimental quantities such as spectroscopic absorptions, differential cross sections for collisional excitations, and bulk properties, often taken in combination (multiproperty fits).…”

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

“…This fragility is clearly appreciated, for example, by examining the properties of the diatomic X -•Ng (X -= F -, Cl -, Br -, I -, O -, S -), also extensively investigated with unceasing interest in the last decade. [157][158][159][160][161][162][163][164][165][166][167][168][169][170][171][172][173][174] The accurate theoretical data recently reported for the halide complexes are listed in Table 8.…”

Experimental and Theoretical Studies of the HeICl Van der Waals Complexes in the Valence and Ion‐pair States

“…[39], while W Cl P ; W Cl S pair potentials taken from Ref. [41] correspond to the HeÀ Cl À ( 1 S þ ) potential. The other parameters used in Ref.…”