西北师范大学学报（自然科学版）2012，Vol.48Issue(1)：74-79,6.
磷酸与水分子间相互作用的密度泛函理论研究
Density function theory on intermolecular interactions of H3PO4 with H2O
摘要
Abstract
Based on the level of PBEPBE/6-311 H-h G**, the density function theory (DFT) is used to optimize all the possible structures of H3PO4-"H2O and H3PO4'"2H2O hydrogen-bond complexes and to validate frequencies* as well as to analyze their parameters to find out the predominant places of interaction with water. The interaction energies have been calculated, and their vibrational frequencies have been analyzed on the same theory level. The results show that the predominated place of water interacting is the intramolecular P=O""H-Ohydrogen bonds. Orthophosphoric acid and water are the providers and accepters of proton when interacting each other form two stronger relative hydrogen bonds. All the OH stretch vibration frequencies in orthophosphoric acid and water get red shifted. The bind energy of the most stable structure complex Trans-H3PO4"*H2O is -59. 57 kj'mol"1 , and Trans-H3PO4 -2H2O is -124. 70 kj-mol"1.关键词
密度泛函理论(DFT)/H3PO4…H2O复合物/几何构型/结合能Key words
density function theory(DFT)/ H3PO4*"H2O complexes/ geometry/ bind energy分类
化学化工引用本文复制引用
周国萍,王一波..磷酸与水分子间相互作用的密度泛函理论研究[J].西北师范大学学报（自然科学版）,2012,48(1):74-79,6.基金项目
贵州省教育优秀科技人才基金资助项目(2003(05)) （2003(05）
