CAJ | 학술논문

利用密度泛函理论，在B3LYP/6‐311＋＋G（d ，p）基组水平上对吡啶‐水团簇（C5H5N）n（H2O）m（n＝1～2，m＝1～4）的可能构型进行全优化，得到了团簇的稳定结构；计算结果显示，在吡啶和水的二聚体中，稳定构型只有一种，没有发现通过π氢键（O— H…π）作用形成的团簇结构。为了研究各团簇结构的稳定性，在相同的基组水平上计算得到了各团簇构型的总能量和结合能，结果显示，对于团簇（C5 H5 N ）n （H2 O ）4（n＝1～2），团簇中的水分子形成四元环的结构要比形成三元环的结构稳定。对团簇的最高占据轨道与最低空轨道之间的能隙分析发现，团簇C5 H5 N （H2 O ）4的最低能量结构具有较高的稳定性，可能具有幻数结构；最后，分析讨论了吡啶‐水团簇的红外振动光谱，对较强的谱峰进行了指认。
이용밀도범함이론，재B3LYP/6‐311＋＋G（d ，p）기조수평상대필정‐수단족（C5H5N）n（H2O）m（n＝1～2，m＝1～4）적가능구형진행전우화，득도료단족적은정결구；계산결과현시，재필정화수적이취체중，은정구형지유일충，몰유발현통과π경건（O— H…π）작용형성적단족결구。위료연구각단족결구적은정성，재상동적기조수평상계산득도료각단족구형적총능량화결합능，결과현시，대우단족（C5 H5 N ）n （H2 O ）4（n＝1～2），단족중적수분자형성사원배적결구요비형성삼원배적결구은정。대단족적최고점거궤도여최저공궤도지간적능극분석발현，단족C5 H5 N （H2 O ）4적최저능량결구구유교고적은정성，가능구유환수결구；최후，분석토론료필정‐수단족적홍외진동광보，대교강적보봉진행료지인。
Using density functional theory ,the possible geometrical structures of (C5 H5N)n(H2O)m(n=1~2 ,m=1~4) clus‐ters were optimized at the B3LYP/6‐311+ + G(d ,p) level and the stable structures were attained .For the dimer formed be‐tween C5 H5N and H2O ,the calculation result shows that there is only one stable structure and the configuration of cluster formed through πhydrogen bond (O—H?π) interaction was not found .In order to study the stability of the clusters ,the total energies and binding energies of the clusters were calculated at the same level of theory ,and the result shows that the four‐mem‐beredringstructuresofwatermoleculesin(C5H5N)n(H2O)4(n=1~2)clustersaremorestablethanstructuresofthetriatomic ring of water molecules .The lowest energy structure of the C5 H5 N(H2 O)4 cluster is more stable than the others and is probably a magic number structure by the analysis to the energy gap between HOMO and LUMO . At the end , the IR spectra of (C5H5N)n(H2O)m(n=1~2 ,m=1~4) clusters were analysed and the stronger peaks appearing in infrared spectra were as‐sig ned .