We present a systematic study of interaction induced dipole electric properties of all molecular dimers in the S66 set, relying on CCSD(T)-F12b/aug-cc-pVDZ-F12 as reference level of theory. For field strengths up to $\approx$5 GV m$^{-1}$ the interaction induced electric response beyond second order is found to be insignificant. Large interaction dipole moments (i.e. dipole moment changes due to van der Waals binding) are observed in the case of hydrogen bonding oriented along the intermolecular axis, and mostly small interaction dipole moments are found in dimers bonded by $π$-stacking or London dispersion. The interaction polarizabilities (i.e. polarizability changes due to van der Waals binding) were generally found to be small but always with a positive-valued principal component approximately aligned with the intermolecular axis, and two other negative-valued components. Energy decompositions according to symmetry adapted perturbation theory (SAPT0/jun-cc-pVDZ) suggest that electrostatics dominates the interaction dipole moment. First-order SAPT0 decompositions into monomer-resolved contributions establish a quantitative link between electric properties of monomers and dimers. Using the aug-cc-pVQZ basis and non-empirical PBE semilocal exchange-correlation kernels, we also assess how density functional approximations in the nonlocal exchange and correlation parts affect the predictive accuracy: While dRPA@PBE0 based predictions are in excellent overall agreement with coupled cluster results, the computationally more affordable LC-$ω$PBE0-D3 level of theory also yields reliable results with relative errors below 5\%. PBE alone, even when dispersion corrected, produces larger errors in interaction dipole moments and polarizabilities.
Multiple charge transfer driven complex reaction dynamics: covalent bonding meets van der Waals interactions
ShanghaiTech University（上海科技大学）；Shanghai Advanced Research Institute, Chinese Academy of Sciences（中国科学院上海高等研究院）；Institute of Applied Physics and Computational Mathematics（应用物理与计算数学研究所）；Goethe-Universität Frankfurt（法兰克福大学）
Ionization-Driven Dehydrogenation and Molecular Growth in Gas-Phase Adamantane Clusters
Université Caen Normandie, ENSICAEN, CNRS, CEA, Normandie Univ, CIMAP UMR6252（卡昂诺曼底大学，ENSICAEN，法国国家科学研究中心，法国原子能和替代能源委员会）；Lund University（隆德大学）；University of Gothenburg（哥德堡大学）；Institute of Physical Chemistry, Polish Academy of Sciences（波兰科学院物理化学研究所）
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）
Soft modes of the dielectric response in the twist-bend nematic phase and identification of the transition to nematic splay bend phase in the dimer CBC7CB
