Cappelletti Marco, Leccese Mirko, Cococcioni Matteo, Proserpio Davide M, Martinazzo Rocco
Dip. Chimica, Università degli Studi di Milano, v. Golgi 19, 20133 Milano, Italy.
Dip. Fisica, Università di Pavia, via Bassi 6, 27100 Pavia, Italy.
Molecules. 2021 Jun 22;26(13):3805. doi: 10.3390/molecules26133805.
We revisit "classical" issues in multiply bonded systems between main groups elements, namely the structural distortions that may occur at the multiple bonds and that lead, e.g., to trans-bent and bond-length alternated structures. The focus is on the role that orbital hybridization and electron correlation play in this context, here analyzed with the help of simple models for σ- and π-bonds, numerically exact solutions of Hubbard Hamiltonians and (density functional theory) investigations of an extended set of systems.
我们重新审视主族元素之间多重键合体系中的“经典”问题，即多重键处可能出现的结构畸变，例如导致反式弯曲和键长交替结构的畸变。重点在于轨道杂化和电子关联在此背景下所起的作用，这里借助简单的σ键和π键模型、哈伯德哈密顿量的数值精确解以及对一系列扩展体系的（密度泛函理论）研究进行分析。
