Spectroscopy of Na⁺·Rg and transport coefficients of Na⁺ in Rg (Rg=He-Rn)

High-level ab initio calculations are used to obtain accurate potential energy curves for Na+·Kr, Na+·Xe, and Na+·Rn. These data are used to calculate spectroscopic parameters for these three species, and the data for the whole Na+·Rg series (Rg=He-Rn) are compared. Potentials for the whole series are then used to calculate both mobilities and diffusion coefficients for Na+ moving through a bath of each of the six rare gases, under conditions that match previous experimental determinations. Different available potentials and experimental data are then statistically compared. It is concluded that the present potentials are very accurate. The potential and other data for Na+·Rn appear to be the first such reported

Theoretical study of Si+(2PJ)-RG complexes and transport of Si+(2PJ) in RG (RG = He – Ar)

We calculate accurate interatomic potentials for the interaction of a singly-charged silicon cation with a rare gas atom of helium, neon or argon. We employ the RCCSD(T) method, and basis sets of quadruple- and quintuple- quality; each point is counterpoise corrected and extrapolated to the basis set limit. We consider the lowest electronic state of the silicon atomic cation, Si+(2P), and calculate the interatomic potentials for the terms that arise from this: 2and 2+. We additionally calculate the interatomic potentials for the respective spin-orbit levels, and examine the effect on the spectroscopic parameters; we also derive effective ionic radii for C+ and Si+. Finally, we employ each set of potentials to calculate transport coefficients, and compare these to available data for Si+ in He

Transport coefficients of He+ ions in helium

Recent theoretical advances have made it possible to calculate ab initio interaction potentials for atomic ionatom collisions that are highly accurate, and to use the potentials to calculate gaseous ion transport coefficients that meet or exceed the accuracy with which they can be measured1-4. Hence gaseous ion transport data serve as stringent tests of the interaction potentials. Advances in the calculation of transport properties, unfortunately, have not included the situation where atomic ions move through their parent gases, where resonant charge transfer (RCT) can occur. The purpose of this paper is to fill this void

Interaction potentials, spectroscopy and transport properties of C+(2PJ) and C+(4PJ) with helium

We calculate accurate interatomic potentials for the interaction of a singly-charged carbon cation with a helium atom. We employ the RCCSD(T) method, and basis sets of quadruple-zeta and quintuple-zeta quality; each point is counterpoise corrected and extrapolated to the basis set limit. We consider the two lowest C+(2P) and C+(4P) electronic states of the carbon cation, and calculate the interatomic potentials for the terms that arise from these: 2-PI and 2-SIG+, and 4-PI and 4-SIG- , respectively. We additionally calculate the interatomic potentials for the respective spin-orbit levels, and examine the effect on the spectroscopic parameters. Finally, we employ each set of potentials to calculate transport coefficients, and compare these to available data. Critical comments are made in the cases where there are discrepancies between the calculated values and measured data

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

High-level ab initio calculations are used to obtain accurate potential energy curves for Na+·Kr, Na+·Xe, and Na+·Rn. These data are used to calculate spectroscopic parameters for these three species, and the data for the whole Na+·Rg series (Rg=He-Rn) are compared. Potentials for the whole series are then used to calculate both mobilities and diffusion coefficients for Na+ moving through a bath of each of the six rare gases, under conditions that match previous experimental determinations. Different available potentials and experimental data are then statistically compared. It is concluded that the present potentials are very accurate. The potential and other data for Na+·Rn appear to be the first such reported

Gaseous ion mobility, diffusion, and reaction

This book is about the drift, diffusion, and reaction of ions moving through gases under the influence of an external electric field, the gas temperature, and the number density. While this field was established late in the 19th century, experimental and theoretical studies of ion and electron swarms continue to be important in such varied fields as atomic and molecular physics, aeronomy and atmospheric chemistry, gaseous electronics, plasma processing, and laser physics. This book follows in the rigorous tradition of well-known older books on the subject, while at the same time providing a much-needed overview of modern developments with a focus on theory. Graduate students and researchers new to this field will find this book an indispensable guide, particularly those involved with ion mobility spectrometry and the use of ion transport coefficients to test and improve ab initio ion-neutral interaction potentials. Established researchers and academics will find in this book a modern companion to the classic references