摘要
给出了在分子动力学模拟基础上Fumi-Tosi势离子液体的正则模式分析方法,用Fumi-Tosi势(包括长程势)代替Lennard-Jones势,并且用等效Coulomb势处理长程Coulomb作用.讨论了Hessian矩阵元的计算方法和Hessian矩阵特征值的计算方法.计算实践表明,取用余误差函数形式的等效库仑势,可以合理地得到Hessian矩阵和态密度.液态RbCl中构型平均态密度的数值结果表明,液态RbCl的态密度表现出与Lennard-Jones液体的态密度相仿的特点.
This paper presents the normal-mode analytical approach of Fumi-Tosi ionic liquid based on molecular dynamics simulation. We replace the Lennard-Jones potential with the Fumi-Tosi potential (including the long-range potential) and handle the long-range Coulomb interaction using the equivalent Coulomb potential. The computation methods of the elements of Hessian matrix and the eigenvalues of Hessian matrix are discussed. It is shown that the Hessian matrix and the density of states can be obtained reasonably using the equivalent Coulomb potential in the form of the complementary error function. The numerical results of the configuration-averaged densities of states in liquid RbCl show that they have similar characteristics to those in Lennard-Jones liquids.
出处
《物理化学学报》
SCIE
CAS
CSCD
北大核心
2004年第5期494-497,共4页
Acta Physico-Chimica Sinica
基金
国家自然科学基金(19834070)资助项目~~
