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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 .
The hydrogen bond characteristics in NH3 (H2 O) system were studied by means of quantum chemical density functional theory. The bond lengths of hydrogen bonds in NH3 (H2 O) system under different basis sets were calculated, The bond energies and bonding characteristics of hydrogen bonds in NH3 · (H2 O) system were calculated horizontally, and two conformations of hydrogen bonds in NH3 · (H2 O) system were obtained.