标题： 密度泛函理论研究(OCS)₂⁻ 显示英文标题

标题： Density functional theory study of (OCS)2^-

摘要： 使用赝势方法下的密度泛函理论计算了羰基硫化物二聚阴离子的结构和电子性质。优化并研究了三种几何结构：C2v 对称、C2 对称以及一种非对称结构。通过 Hirschfeld 方法研究了三种异构体中过剩电荷的分布情况。在非对称的 (OCS)2^- 异构体中，电荷在两个部分之间没有平均分配，而是以 OCS^{-0.6} OCS^{-0.4}的形式分布。利用 Casida 方法中的含时密度泛函理论比较了三种异构体的低激发能级。 显示英文摘要

摘要： The structural and electronic properties of the carbonyl sulfide dimer anion are calculated using density functional theory within a pseudopotential method. Three geometries are optimized and investigated: C2v and C2 symmetric, as well as one asymmetric structure. A distribution of an excess charge in three isomers are studied by the Hirshfeld method. In an asymmetric (OCS)2^- isomer the charge is not equally divided between the two moieties, but it is distributed as OCS^{-0.6} OCS^{-0.4}. Low-lying excitation levels of three isomers are compared using the time-dependent density functional theory in the Casida approach.