当前位置: X-MOL 学术Chem. Phys. › 论文详情
Our official English website, www.x-mol.net, welcomes your feedback! (Note: you will need to create a separate account there.)
Solvation of HeH+ in neon atoms: Proton-bound complexes of mixed He and Ne
Chemical Physics ( IF 2.3 ) Pub Date : 2020-07-25 , DOI: 10.1016/j.chemphys.2020.110927
Jax Dallas , Athena Flint , Ryan C. Fortenberry

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.



中文翻译:

氖原子中HeH +的溶剂化:混合的He和Ne的质子结合配合物

结构的质子结合复合物 NEX研究了x为1到4的HeH +,以研究其他氖原子对涉及HeH +的配合物的结合能和明亮振动模式的影响。宇宙中发生的第一种化学反应发生在氦气和氢气之间,产生了HeH +,已证明它可以与氖成功地溶剂化形成NeHeH +。CCSD(T)/ aug-cc-pVTZ计算结果表明,配合物中的其他氖原子束缚更松散,但仍使现有的He-H键不稳定。另外,随着添加更多的氖原子,物质的谐波频率开始收敛到大约1580 cm -1,大约60 cm -1小于NeHeH +质子结合的复合物。氖在任何情况下都会破坏HeH +结构的稳定性,无论添加的氖数量如何或是否添加了其他氦。

更新日期:2020-07-31
down
wechat
bug