查看文章

The generalized energy‐based fragmentation (GEBF) approach is extended to facilitate ab initio investigations of structures, lattice energies, vibrational spectra and ¹H NMR chemical shifts of ionic crystals and condensed‐phase ionic liquids (ILs) with the periodic boundary conditions (PBC). For selected periodic systems, our results demonstrate that the so‐called PBC‐GEBF approach can provide satisfactory descriptions on ground‐state energies, structures, and vibrational spectra of ionic crystals and IL crystals. The PBC‐GEBF approach is then applied to three realistic condensed phase systems. For three ionic crystals (LiCl, NaCl, and KCl), we apply the PBC‐GEBF approach with MP2 theory as well as some popular DFT methods to investigate their crystal structures and lattice energies. Our calculations indicate that the crystal structures obtained with PBC‐GEBF‐MP2/6–311 + G** are very close to the …