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中文摘要：
用量子化学B3LYP方法和6—31＋＋G＊＊基函数研究了s-四嗪-水簇复合物基态分子间相互作用，并进行了构型优化和频率计算，分别得到无虚频稳定的s-四嗪-（水）2复合物、s-四嗪-（水）3复合物和s-四嗪-（水）4复合物6个、9个和12个．复合物存在较强的氢键作用，复合物结构中形成一个N…H—O氢键并终止于O…H—C氢键的氢键水链构型最稳定．经基组重叠误差和零点振动能校正后，最稳定的1：2，1：3和1：4（摩尔比）复合物的结合能分别是41．35，70．9和94．61kJ／mol．振动分析显示氢键的形成使复合物中水分子H-O键对称伸缩振动频率减小（红移）．研究表明N…H键越短，N…H-O键角越接近直线，稳定化能越大，氢键作用越强．同时，用含时密度泛函理论方法在TD—B3LYP／6—31＋＋G＊＊水平计算了s-四嗪单体及其氢键复合物的第一^1（n，π^＊）激发态的垂直激发能．
英文摘要：
The s-tetrazine-water （T-W） interactions have been investigated by examining the van der Waals clusters TWn （n=2, 3 and 4） using the density functional theory B3LYP method and the 6-31 q-q-G＊＊ basis, obtaining 6, 9 and 12 minima of the ground state for the TW2, TW3 and TW4 clusters respectively. The fully optimized geometries and binding energies △E＂ were reported, including corrections of the basis set superposition error and zero point energies for the various stationary points. The global minima of the TW2, TW3 and TW4 clusters have a hydrogen bond N＇＂H--O and a chain of water molecules, terminated by a hydrogen bond O-H--C. The corresponding binding energies are 41.35, 70.9 and 94.61 kJ/mol, respectively, after the basis set superposition error and zero-point corrections. The H--O symmetric stretching modes of water in complex is red-shifted relative to that of the monomer water. In addition, the shorter the bond length of N…H, the angle of N…H--O is closer to 180°, the stronger the hydrogen bond interaction. The first singlet （n, π^＊） vertical excitation energy 2.227 eV of the monomer s-tetrazine and the T-Wn clusters have been investigated by time-dependent density functional theory.
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