Interaction Potentials, Spectroscopy, and Transport Properties of the Br⁺−RG Systems (RG = He−Ar)

Abstract

The potential energy curves of Br cations interacting with rare gas (RG = He-Ar) atoms are calculated employing the RCCSD(T) technique for the non-spin-orbit states, with spin-orbit coupling being included analytically, using an atoms-in-molecule approach. The curves are calculated employing large basis sets extrapolated to the complete basis set limit, and the energies are corrected for basis set superposition error. Comparison is made to the limited potentials available previously. Gaseous ion mobilities are obtained using the potential energy curves of the states of the complex that correlate to the Br(+)((3)P(J)(o)) + RG asymptotes. Excellent agreement is obtained with the experimental data in He; however, the experimental error bars are such that we are unable to determine which spin-orbit state(s) are present in the mobility measurements. Finally, a high-resolution photoelectron spectrum is simulated for the ionization of Br-Ar.

C6 Coefficients and Dipole Polarizabilities for All Atoms and Many Ions in Rows 1–6 of the Periodic Table

“…Also, the data from ref may not be as accurate as more modern calculations would allow. The next worst case is Br – with He when compared with the reference data of ref . Oddly, we get almost perfect agreement for this case with the (presumably less accurate) TDMP2 results of ref .…”

Communication: Transfer ionization in a thermal reaction of a cation and anion: Ar+ with Br− and I−

“…HeH + and HeD + formation has been observed 7 in the reactions of He + with H − and D − . Our experiments give no evidence of molecular product ions, such as ArBr + ; however, the binding energies of ions of this type tend to be rather weak, 8 and even if they were formed they may not be observed due to thermal dissociation. The VENDAMS technique has been thoroughly described elsewhere, and has been used to study numerous plasmas process that were heretofore either difficult or impossible to measure by other means.…”