Symmetry-adapted perturbation theory interaction energy decomposition for H₂CY-XF (Y = O, S, Se; X = H, Li, Cl) complex

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• 作者：Qingfu Ban ; Ran Li ; Qingzhong Li ; ^{liqingzhong1990@sina.com} ; Wenzuo Li ; Jianbo Cheng
• 关键词：Hydrogen bond ; Lithium bond ; Chloride bond ; SAPT ; AIM
• 刊名：Computational and Theoretical Chemistry
• 出版年：2012
• 期刊代码：pc22_2210271X
• 类别：ch
• 出版时间：1 July, 2012
• 卷：991
• 期：Complete
• 页码：88-92
• 文件大小：346 K

摘要

The H₂CY-XF (Y = O, S, Se; X = H, Li, Cl) complexes have been investigated at the MP2(Full)/aug-cc-pVTZ level. The formation and structures of hydrogen, lithium, and chloride bonds were studied comparatively with electrostatic potentials. The hydrogen and lithium bonds become weaker in the order O < S < Se, while the chloride bond becomes stronger in the same order. The lithium bond is the strongest in all complexes. The chloride bond is weaker than the hydrogen bond in the H₂CO complex, while the former is stronger than the latter in the H₂CS and H₂CSe complexes. The nature of three types of interactions in these complexes has been analyzed with symmetry-adapted perturbation theory (SAPT) method.