E2H3+ (E=As,Sb和Bi) 电离子的结构和能量
Shu-Hua Xia1, Jihuan He1, Zhuoqun Liu1
1College of Life and Environmental Sciences, Minzu University of China, Beijing 100081, China.
质子化E2H2 (E=As,Sb,Bi) 离子表现出多样化的稳定结构. 对于来说,类似维尼利丁的结构是最低的,而反和为主导的转异构体,为化学结合提供了洞察力.
科学领域:
- 计算化学计算化学
- 无机化学 无机化学 有机化学
- 理论化学 理论化学
背景情况:
- 最近有趣的是E2H2结构的多重债券.
- 质子化E2H2 (E2H3+) 显示出预测的高质子亲和度 (>180 kcal/mol).
研究的目的:
- 探索E2H3+异构体的结合特征和能量.
- 研究各种异构体形式的稳定性和相对能量.
主要方法:
- 使用单,双和三次激发 (CCSD) 和密度函数理论 (DFT) 方法的合集群.
- 在系统中采用了CCSD(T) /cc-pVQZ-PP级理论.
主要成果:
- 对于As2H3+,类似维尼利丁的结构是最稳定的.
- 对于Sb2H3+和Bi2H3+,跨同位素是全球最小值.
- 异构体之间的能量差异在E = As,Sb,Bi系列中显著不同.
结论:
- 对于E2H3+来说,最低的能量结构取决于特定的元素 (As,Sb,Bi).
- 所有已识别的稳定最小值都具有永久的二极点时刻,这表明潜在的微波可观测性.
- 结果为这些新的异构和能量提供了新的见解.
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