期刊
JOURNAL OF PHYSICAL CHEMISTRY A
卷 107, 期 36, 页码 7068-7072出版社
AMER CHEMICAL SOC
DOI: 10.1021/jp035435y
关键词
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Some exact conditions for the extremals of the electrophilicity index, omega = mu(2)/2eta (Parr, R. G.; von Szentpaly, L.; Liu, S. J. Am. Chem. Soc. 1999, 121, 1922), along an arbitrary reaction coordinate, have been carefully examined. Implications within the widely used finite difference approximation for the density-functional based reactivity descriptors, their relationship with the maximum hardness principle, and the reliability of the general relationships have been tested in the framework of computational evidence for some simple systems of chemical interest.
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