Solvation Of Heh+ In Neon Atoms: Proton-Bound Complexes Of Mixed He And Ne

The proton-bound complexes of the structure NexHeH+,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.