Solvation of HeH+ in neon atoms: Proton-bound complexes of mixed He and Ne

Abstract

Abstract The proton-bound complexes of the structure Ne X HeH+, with x ranging from one to four, are explored to investigate the effect of additional neon atoms on binding energies and bright vibrational modes of complexes involving HeH+. The first chemistry that occurred within the universe took place between helium and hydrogen, producing HeH+, which has been shown to solvate successfully with neon to form NeHeH+. CCSD(T)/aug-cc-pVTZ computations show that additional neon atoms in the complex are bound more loosely but still destabilize the existing He–H bond. Additionally, as more neon atoms are added, the harmonic frequencies of the species begin to converge to approximately 1580 cm−1, roughly 60 cm−1 less than the NeHeH+ proton-bound complex. Neon destabilizes the HeH+ structure in every instance, no matter the amount of neons added or whether additional heliums are added.