原子与分子物理学报2012，Vol.29Issue(1)：22-26,5.DOI:10.3969/j.issn.1000-0364.2012.01.005
DFT理论研究焦磷酸与水的分子间相互作用
DFT theoretical study on intermolecular interactions of H4P2O7 with H2O
周国萍 1王一波2
作者信息
- 1. 贵州工业职业技术学院化学工程系,贵阳550008
- 2. 贵州大学理学院,贵阳550025
- 折叠
摘要
Abstract
This thesis employed GaussianO3 program on the level of PBEPBE/6-311 + +G**to optimize all the possible structures of H4P2O7 monomer and H4P2O7···H2O Hydrogen-Bond complexes and to validate frequencies, as well as to analyze their parameters to find out the predominant places of interaction with water. On the same theory level we calculated the interaction energy, and analyzed their vibra-tional. The results show that the optimized H4P2O7 has C2 symmetry structure. In the case of H4P2O7··· H2O there are three stable isomeric forms, and the most stable one has bind energy -18. 784 kcal/mol. The predominated place of water interacting is between the two intramolecular P = O···H-O hydrogen bonds linking opposite of the pyrophosphate.关键词
H4P2O7…H2O复合物/密度泛函理论(DFT)/几何构型/结合能Key words
H4P2O7 ··· H2O complex/DFT/geometry/bind energy分类
化学化工引用本文复制引用
周国萍,王一波..DFT理论研究焦磷酸与水的分子间相互作用[J].原子与分子物理学报,2012,29(1):22-26,5.
