Simulation Self-assembling process of Halogen Bond and Pnicogen Bond byPolarizable Ellipsoidal Force Field

摘要：

The anisotropic effects and short-range quantum effects are essential characters in the formation of halogen bond and pnicogen bond.The classical force field has trouble in describing anisotropic charge distribution by using only a point charge model.The current research reports solely the polarizable ellipsoidal force field (PEff) for halogen bond and pnicogen bond.The anisotropic charge distribution was represented with the combination of a negative charged sphere and a positively charged ellipsoid.

作者: 高军 刘芳 张冬菊 刘成卜

会议类型: 国内会议

会议名称: 国家自然科学基金委员会“可控自组装体系及其功能化”重大研究计划年度会议暨研讨会

会议地点: 厦门

会议语种:英文

页码: 206-206

在线出版日期: 2015-02-05（万方平台首次上网日期，不代表论文的发表时间）