首页 | 本学科首页   官方微博 | 高级检索  
     


Upper bounds to atomic electron densities in position and momentum spaces
Authors:Elvira Romera  Toshikatsu Koga  Juan Carlos Angulo  Jesus S. Dehesa
Affiliation:(1) Departamento de Física Moderna and Instituto Carlos I de Física Teórica y Computacional, Universidad de Granada, 18071 Granada, Spain
Abstract:Modified functions ragrrgr(r) and pbetaPgr(p) of the spherically averaged electron densities rgr(r) in position space and Pgr(p) in momentum space are found to be convex (i.e., the second derivatives are nonnegative everywhere) for all the 103 ground-state atoms from hydrogen (atomic number Z=1) to lawrencium (Z=103), if the parameters are chosen to be agrge0.6 and betage1.4. The convex property of ragrrgr(r) and pbetaPgr(p) is used to derive upper bounds to the density functions rgr(r) and Pgr(p) in terms of their radial moments langrsrang and langpsrang or frequency moments langrgrtrang and langPgrtrang. In most cases, the present bounds are shown to be more general and more accurate than those reported in the literature.
Keywords:electron position and momentum densities  local bounds  convex densities  analytic inequalities
本文献已被 SpringerLink 等数据库收录!
设为首页 | 免责声明 | 关于勤云 | 加入收藏

Copyright©北京勤云科技发展有限公司  京ICP备09084417号