Solvation of HeH+ in neon atoms: Proton-bound complexes of mixed He and Ne
Solvation of HeH+ in neon atoms: Proton-bound complexes of mixed He and Ne
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DOI：
10.1016/j.chemphys.2020.110927
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发表时间：
2020-11-01
期刊：
影响因子：
2.3
通讯作者：
Fortenberry, Ryan C.
中科院分区：
文献类型：
--
作者：
Dallas, Jax;Flint, Athena;Fortenberry, Ryan C.
质子结合的复合物的结构NexHeH+，与x范围从1到4，探索额外的氖原子上的结合能和明亮的振动模式涉及HeH+的复合物的影响。宇宙中发生的第一次化学反应发生在氦和氢之间，产生HeH+，HeH+已被证明与氖成功地溶剂化形成NeHeH+。CCSD（T）/aug-cc-pVTZ计算表明，配合物中的额外氖原子结合更松散，但仍然使现有的He-H键不稳定。此外，随着更多的氖原子被加入，物种的谐波频率开始收敛到大约1580 cm（-1），比NeHeH（+）质子结合复合物小大约60 cm（-1）。无论添加的氖的量是多少，也无论是否添加了额外的氦，氖都会破坏HeH+结构的稳定性。
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.