Recently, the correlation theory of the chemical bond was developed, which applies concepts of quantum information theory for the characterization of chemical bonds, based on the multiorbital correlations within the molecule. Here for the first time, we extend the use of this mathematical toolbox for the description of electron-deficient bonds. We start by verifying the theory on the textbook example of a molecule with three-center two-electron bonds, namely the diborane(6). We then show that the correlation theory of the chemical bond is able to properly describe bonding situation in more exotic molecules which have been synthetized and characterized only recently, in particular the diborane molecule with four hydrogen atoms [diborane(4)] and neutral zerovalent s-block beryllium complex, whose surprising stability was attributed to a strong three-center two-electron $π$ bond stretching across the C-Be-C core. Our approach is of a high importance especially in the light of a constant chase after novel compounds with extraordinary properties where the bonding is expected to be unusual.
Atomic level structure of Ge-Sb-S glasses: chemical short range order and long Sb-S bonds
Ge $_{20}$ Sb $_{10}$ S $_{65}$的结构ABMO和Ge $_{26}$ Sb $_{13}$ S $_{61}$玻璃的Ge和Sb K边结构进行了研究。对于每种组合物，大规模的结构模型，通过拟合同时衍射和EXAFS数据集的框架中的反向蒙特卡罗（RMC）模拟技术。Ge和S原子分别有4个和2个最近邻原子。这些玻璃的结构可以用化学有序网络模型来描述：Ge-S和Sb-S键总是优选的。这两种键类型充分描述了化学计量玻璃的结构，而S-S键也可以在富S组合物中找到。拉曼散射数据显示，在缺S玻璃中存在Ge-Ge，Ge-Sb和Sb-Sb键，但仅需要Ge-Sb键来拟合衍射和EXAFS数据集。很大一部分Sb-S对的键长比通常接受的共价键长（~2.45 π）长0.3-0.4 π。从这一观察结果可以推断，一部分Sb原子有超过3个S邻居。
Electronic structure contribution to hydrogen bonding interaction of a water dimer
Institute of Atomic and Molecular Physics, Jilin University（吉林大学原子与分子物理研究所）；Jilin Provincial Key Laboratory of Applied Atomic and Molecular Spectroscopy (Jilin University)（吉林大学吉林省应用原子分子光谱学重点实验室）
Visualizing intense laser field driven electron dynamics in a multielectron molecule: dynamic electron localization, bonding properties and multiple ionization bursts
Real-Time Coupled Electron-Nuclear Dynamics of Chemical Bond Formation: Hydrogen Scattering from a Semiconductor Surface
University of Science and Technology of China（中国科学技术大学）；Georg-August University（格奥尔格-奥古斯特大学）；Max-Planck-Institute for Multidisciplinary Sciences（马克斯·普朗克多学科科学研究所）；University of New Mexico（新墨西哥大学）；Hefei National Laboratory（合肥国家实验室）
Crystal orbital overlap population based on all-electron ab initio simulation with numeric atom-centered orbitals and its application to chemical-bonding analysis in Li-intercalated layered materials
Potential energy surfaces for electron dynamics from a model of localized Gaussian wave packets with valence-bond spin-coupling: high-harmonic generation spectra from H and He atoms
Electronic quantum effect on hydrogen bond geometry in water dimer
Institute of Atomic and Molecular Physics, Jilin University（吉林大学原子分子物理研究所）；Jilin Provincial Key Laboratory of Applied Atomic and Molecular Spectroscopy (Jilin University)（吉林大学应用原子分子光谱学吉林省重点实验室）
JILA, University of Colorado, Boulder（科罗拉多大学博尔德分校 JILA）；Department of Chemistry, University of Colorado, Boulder（科罗拉多大学博尔德分校化学系）；Sandia National Laboratories, Livermore（桑迪亚国家实验室）
