NH_3·(H_2O)体系中氢键的理论计算

Theoretical Study on the Hydrogen Bond of NH_3·(H_2O)

用量子化学密度泛函理论方法研究了NH3·(H2 O)体系中氢键特征 ,计算了不同基组条件下NH3·(H2 O)体系中氢键的键长 ,同时在Gaussian 3 (G3 )水平上计算了NH3·(H2 O)体系中氢键的键能和成键特征 ,得到NH3·(H2 O)体系中生成氢键有两种构象 .

Ab initio method has been employed to study hydrogen bond properties of NH 3·(H 2O)complexes, the bond energy and the bond length have been calculated at the DFT theory level for different basis sets and with G3 method. The hydrogen bonds of NH 3·(H 2O) complexes have two configurations.