氢键的量子化学研究(Ⅱ)—氨水的结构  

QUANTUM CHEMICAL STUDY OF HYDROGEN BONDS (Ⅱ)—The Structure of Ammonia Water

作　　者：陈志行[1] 葛华才[1] 云逢存[1] 黄卫光 

机构地区：[1]中山大学化学系,广州510275

出　　处：《化学研究与应用》1992年第2期22-25,共4页Chemical Research and Application

摘　　要：本文借助于溶剂化的超分子法和点电荷模拟法,用CNDO/2计算所得的原位键能比探讨了溶剂分子对氨水中氢键的影响.结果支持氨水中的氢键属于共价氢键N…H—O,而不是离子氢键N^+—H…O^-的观点。A new suggested index of the strngth and classification of hydrogen bonds based on in situ bond energy ratio (ISBER) obtained from CNDO/2 calculation is applied to ammonia-water systems. By using CNDO/2 calculations with supermolecular models and point charge models of solvation, the effect of the solvent molecules on the hydrogen bond of hydrated ammonia (H3N·HOH) is studied. It is suggested that the hydrated ammonia is bonded by covalent hydrogen bond H3N...H-OH rather than ionic hydrogen bond H3N-H...OH. The CNDO/2 calculation formulae of point charge models are also given.

关 键 词：点电荷模拟法 超分子法 CNDO/2 

分 类 号：O6[理学—化学]