贵族气体化物:对第一组离子物种的理论预测
Stefano Borocci1,2, Patrizio Cecchi1, Felice Grandinetti1,2
1Dipartimento per la Innovazione nei sistemi Biologici, Agroalimentari e Forestali (DIBAF), Università della Tuscia, L.go dell'Università, s.n.c., 01100 Viterbo, Italy. fgrandi@unitus.it.
研究人员预测新的阳离子贵气化物 (HNgBeO−) 是转移稳定的. 这些化合物,具有化物和正电荷的贵重气体之间的相互作用,显示存在的潜力,特别是更重的物种.
科学领域:
- 计算化学的计算化学
- 无机化学 无机化学 有机化学
- 量子化学 是一个量子化学.
背景情况:
- 贵族气体化合物已经超越了最初的怀疑.
- 阳离子贵气物种的探索比中性物种少.
- 氧化 (BeO) 可以稳定不寻常的化学物种.
研究的目的:
- 通过计算预测一种新类的阳离子贵气化物HNgBeO−的存在和稳定性.
- 研究这些新型化合物的结合特性和促进这些新型化合物的稳定性的因素.
- 为了将预测的物种与已知的贵重气体离子进行比较.
主要方法:
- 最初的量子化学计算,包括MP2,合集群和密度函数理论.
- 使用相关性一致的原子基数组,可实现高精度.
- 对潜在能量表面的分析,以确定对各种解离路径的稳定性.
主要成果:
- 第一个离子贵气化物组的预测,HNgBeO− (Ng = Ar,Kr,Xe,Rn).
- 这些物种对H,H−,BeO和BeO−的损失稳定,但对Ng + HBeO−不稳定.
- 分离的高能量障碍表明了转移稳定性,特别是在较重的贵气 (Rn) 中.
结论:
- 预计HNgBeO−化合物会变态稳定,其稳定性来自H−与正电荷的高贵气 σ-孔的相互作用.
- 形成部分共价的Ng-H键,从Ar增强到Rn.
- 这项研究扩大了贵重气体离子已知的化学成分.
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