The hardness kernel as the basis for global and local reactivity indices
نویسندگان
چکیده
منابع مشابه
The hardness kernel as the basis for global and local reactivity indices
In a very recent article (Torrent-Sucarrat et al., J Comput Chem 2007, 28, 574), we have shown how to evaluate the global hardness for polyatomic molecules using a hardness kernel approximation. We present here an extension of this previous work by improving the model used to evaluate the hardness kernel and the Fukui function. In addition, the concept of the local hardness is analyzed in detai...
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ژورنال
عنوان ژورنال: Journal of Computational Chemistry
سال: 2008
ISSN: 0192-8651,1096-987X
DOI: 10.1002/jcc.20866