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

Abstract

High-level ab initio calculations are performed on the coinage metal cations ͑Cu + , Ag + , and Au + ͒ interacting with each of the rare gases ͓Rg ͑Rg=He to Rn͔͒. The RCCSD͑T͒ procedure is employed, with basis sets being of approximately quintuple-quality, but with the heavier species using relativistic effective core potentials. The interaction potentials are compared to experimental and theoretical data where they exist. In addition, transport coefficients for the mobility and diffusion of the cations in the rare gases are calculated. The latter have involved a rewriting of some of the programs used, and the required modifications are discussed. The mobility results indicate that, rather than being a rare occurrence, mobility minima may be common phenomena. Finally, a new estimate is put forward for the validity of zero-field mobilities in ion mobility spectrometry.

Copper doping of small gold cluster cations: Influence on geometric and electronic structure

“…High-level calculations for the atomic gold and copper cations yielded binding energies of 0.27-0.46 eV (Au + ) and 0.19-0.52 eV (Cu + ) depending on the level of theory and the employed basis set. 46 On the other hand, theoretical predictions for Ar binding on gold or copper clusters are scarce since the weak interactions due to dispersion forces are poorly described by DFT methods. 47 Therefore, experimentally obtained binding energies are indispensable.…”

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

“…If only moderate accuracy is required, then the zero-field mobility can be used in analyzing experiments below and near room temperature, but it is important to establish that one is working in the zero-field region, which can be estimated from an expression given in Ref. [48]; for more accurate results the E/n0 dependence must be included. These issues have been discussed in detail recently [49].…”

Uniform Moment Theory for Charged Particle Motion in Gases

“…A criterion was put forth long ago [2], but it was based on theoretical quantities that can only be estimated. An alternative criterion was obtained [32] by requiring the last two terms in Equation (33) to be small. It is…”

“…Equations (29) and (32) are the desired expressions (in first approximation) for the drift velocity and effective temperature in DTMS, in terms of experimental parameters and microscopic properties.…”