搜索结果: 1-1 共查到“化学 Discontinuities”相关记录1条 . 查询时间(0.015 秒)
Effect of discontinuities in Kohn-Sham-based chemical reactivity theory
Effect of discontinuities Kohn-Sham-based chemical reactivity theory Fukui function
font style='font-size:12px;'>
2012/2/29
We provide a new derivation of a formula for the Fukui function of density-functional chemical reactivity theory which incorporates the discontinuities in the Kohn-Sham reference system. Orbital relax...