回复关于平面四坐标的评论:推进多中心结合的极限
Amlan J Kalita1, Shahnaz S Rohman2, Prem P Sahu3,4
1Advanced Computational Chemistry Centre, Cotton University, Panbazar, Guwahati, Assam, INDIA-, 781001.
Angewandte Chemie (International ed. in English)
|March 22, 2024
概括
这项研究驳斥了关于拟议集群的多参考性质 (MRC) 的说法,突出了先前计算中的误解. 我们的发现澄清了团的电子结构,挑战了先前的结论.
科学领域:
- 计算化学的计算化学
- 量子化学 是一个量子化学.
- 材料科学 材料科学 材料科学
背景情况:
- 最近的一份公告质疑拟议集群的多引用性 (MRC),引用了小的HOMO-LUMO差距和分数占用密度 (FOD) 的计算.
- 之前的研究还表明,基于他们的计算分析,单片平面In4H+星团在实验上是不可观察的.
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