水二聚体间氢键作用受电荷转移的影响，为了研究电荷转移程度与氧氧间距离的关系，文章应用从头分子动力学方法(CPMD)并结合限定性动力学方法对水二聚体在330(±20)K 时不同距离的原子电荷分布和分子轨道进行了系统计算。计算结果表明，电荷转移程度随着距离的增加而显著减弱。%The hydrogen bonds in water dimer are influenced by charge transfer,and in order to study the relationship between the degree of charge transfer and the distance between oxygens, car-parrinello molecular dynamics (CPMD)and limiting dynamics are applied to conduct a sys-tematic study of the atomic charge distribution and molecular orbitals of water dimer at 330 (± 20)K and different distances.The results show that the charge transfer significantly weakens with the increase of the oxygen-oxygen distance.
展开▼
