用于范德华系数的线性响应含时密度泛函理论
Linear response time-dependent density functional theory for van der Waals coefficients.
作者信息
Chu X, Dalgarno A
机构信息
ITAMP Harvard-Smithsonian Center for Astrophysics, Cambridge, Massachusetts 02138, USA.
出版信息
J Chem Phys. 2004 Sep 1;121(9):4083-8. doi: 10.1063/1.1779576.
PMID:15332953
Abstract
A linear response time-dependent density functional theory is described and used to calculate the dynamic polarizabilities and van der Waals C(6) coefficients of complex atom pairs. We present values of C(6) for dimers of main group atoms and the first row of transition metal atoms.
摘要
描述了一种线性响应含时密度泛函理论，并用于计算复杂原子对的动态极化率和范德华C(6)系数。我们给出了主族原子和第一排过渡金属原子二聚体的C(6)值。
Zotero 插件