Electron-density topology in molecular systems: Paired and unpaired densities
نویسندگان
چکیده
منابع مشابه
Electron-density topology in molecular systems: paired and unpaired densities.
This work studies the partitioning of the electron density into two contributions which are interpreted as the paired and the effectively unpaired electron densities. The topological features of each density field as well as of the total density are described localizing the corresponding critical points in simple selected molecules (local formalism). The results show that unpaired electron-dens...
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ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 2005
ISSN: 0021-9606,1089-7690
DOI: 10.1063/1.2049227