Atomic shell structure from the Single-Exponential Decay Detector
نویسندگان
چکیده
منابع مشابه
Atomic shell structure from the Single-Exponential Decay Detector.
The density of atomic systems is analysed via the Single-Exponential Decay Detector (SEDD). SEDD is a scalar field designed to explore mathematical, rather than physical, properties of electron density. Nevertheless, it has been shown that SEDD can serve as a descriptor of bonding patterns in molecules as well as an indicator of atomic shells [P. de Silva, J. Korchowiec, and T. A. Wesolowski, C...
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The recently introduced molecular descriptor (Single Exponential Decay Detector - SEDD) [P. de Silva, J. Korchowiec, T. A. Wesolowski, ChemPhysChem 2012, 13, 3462] is used to visualize bonding patterns in molecules. In each point of space SEDD is simply related to the electron density: SEDD(r) = In[1/rho2(del(del rho/rho)2)2]. Either experimental or computed densities rho(r) can be used to eval...
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ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 2014
ISSN: 0021-9606,1089-7690
DOI: 10.1063/1.4871501